THz Absorption Spectra of Fe and Mg Water Complexes Calculated by Density Functional Theory

Abstract Monitoring of water contaminants implies a need for determining their dielectric response properties with respect to electromagnetic wave excitation at various frequencies. Iron is a naturally occurring water contaminant, which is the result of decaying vegetation and is at much higher conc...
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Autor*in:	Huang, L. [verfasserIn] Lambrakos, S. G. Shabaev, A. Massa, L. Yapijakis, C.

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2012

Schlagwörter:	advanced characterization chemical analysis modeling processes

Anmerkung:	© ASM International 2012

Übergeordnetes Werk:	Enthalten in: Journal of materials engineering and performance - New York, NY : Springer, 1992, 22(2012), 5 vom: 04. Dez., Seite 1257-1267
Übergeordnetes Werk:	volume:22 ; year:2012 ; number:5 ; day:04 ; month:12 ; pages:1257-1267

Links:	Volltext

DOI / URN:	10.1007/s11665-012-0431-9

Katalog-ID:	SPR021592519

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520			\|a Abstract Monitoring of water contaminants implies a need for determining their dielectric response properties with respect to electromagnetic wave excitation at various frequencies. Iron is a naturally occurring water contaminant, which is the result of decaying vegetation and is at much higher concentrations than any other metal contaminant. The present study uses density functional theory (DFT) for the calculation of ground state resonance structure and stability analysis of Fe water complexes. The calculations presented are for excitation by electromagnetic waves at frequencies within the THz range. Dielectric response functions calculated by DFT can be used for the analysis of water contaminants. These functions provide quantitative initial estimates of spectral response features for subsequent adjustment with respect to additional information such as laboratory measurements and other types of theory-based calculations. In addition, with respect to qualitative analysis, DFT calculated absorption spectra provide for molecular level interpretation of response structure. The DFT software GAUSSIAN was used for the calculations of ground state resonance structure presented here.
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allfields	10.1007/s11665-012-0431-9 doi (DE-627)SPR021592519 (SPR)s11665-012-0431-9-e DE-627 ger DE-627 rakwb eng Huang, L. verfasserin aut THz Absorption Spectra of Fe and Mg Water Complexes Calculated by Density Functional Theory 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © ASM International 2012 Abstract Monitoring of water contaminants implies a need for determining their dielectric response properties with respect to electromagnetic wave excitation at various frequencies. Iron is a naturally occurring water contaminant, which is the result of decaying vegetation and is at much higher concentrations than any other metal contaminant. The present study uses density functional theory (DFT) for the calculation of ground state resonance structure and stability analysis of Fe water complexes. The calculations presented are for excitation by electromagnetic waves at frequencies within the THz range. Dielectric response functions calculated by DFT can be used for the analysis of water contaminants. These functions provide quantitative initial estimates of spectral response features for subsequent adjustment with respect to additional information such as laboratory measurements and other types of theory-based calculations. In addition, with respect to qualitative analysis, DFT calculated absorption spectra provide for molecular level interpretation of response structure. The DFT software GAUSSIAN was used for the calculations of ground state resonance structure presented here. advanced characterization (dpeaa)DE-He213 chemical analysis (dpeaa)DE-He213 modeling processes (dpeaa)DE-He213 Lambrakos, S. G. aut Shabaev, A. aut Massa, L. aut Yapijakis, C. aut Enthalten in Journal of materials engineering and performance New York, NY : Springer, 1992 22(2012), 5 vom: 04. Dez., Seite 1257-1267 (DE-627)329975447 (DE-600)2048384-3 1544-1024 nnns volume:22 year:2012 number:5 day:04 month:12 pages:1257-1267 https://dx.doi.org/10.1007/s11665-012-0431-9 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 22 2012 5 04 12 1257-1267
spelling	10.1007/s11665-012-0431-9 doi (DE-627)SPR021592519 (SPR)s11665-012-0431-9-e DE-627 ger DE-627 rakwb eng Huang, L. verfasserin aut THz Absorption Spectra of Fe and Mg Water Complexes Calculated by Density Functional Theory 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © ASM International 2012 Abstract Monitoring of water contaminants implies a need for determining their dielectric response properties with respect to electromagnetic wave excitation at various frequencies. Iron is a naturally occurring water contaminant, which is the result of decaying vegetation and is at much higher concentrations than any other metal contaminant. The present study uses density functional theory (DFT) for the calculation of ground state resonance structure and stability analysis of Fe water complexes. The calculations presented are for excitation by electromagnetic waves at frequencies within the THz range. Dielectric response functions calculated by DFT can be used for the analysis of water contaminants. These functions provide quantitative initial estimates of spectral response features for subsequent adjustment with respect to additional information such as laboratory measurements and other types of theory-based calculations. In addition, with respect to qualitative analysis, DFT calculated absorption spectra provide for molecular level interpretation of response structure. The DFT software GAUSSIAN was used for the calculations of ground state resonance structure presented here. advanced characterization (dpeaa)DE-He213 chemical analysis (dpeaa)DE-He213 modeling processes (dpeaa)DE-He213 Lambrakos, S. G. aut Shabaev, A. aut Massa, L. aut Yapijakis, C. aut Enthalten in Journal of materials engineering and performance New York, NY : Springer, 1992 22(2012), 5 vom: 04. Dez., Seite 1257-1267 (DE-627)329975447 (DE-600)2048384-3 1544-1024 nnns volume:22 year:2012 number:5 day:04 month:12 pages:1257-1267 https://dx.doi.org/10.1007/s11665-012-0431-9 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 22 2012 5 04 12 1257-1267
allfields_unstemmed	10.1007/s11665-012-0431-9 doi (DE-627)SPR021592519 (SPR)s11665-012-0431-9-e DE-627 ger DE-627 rakwb eng Huang, L. verfasserin aut THz Absorption Spectra of Fe and Mg Water Complexes Calculated by Density Functional Theory 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © ASM International 2012 Abstract Monitoring of water contaminants implies a need for determining their dielectric response properties with respect to electromagnetic wave excitation at various frequencies. Iron is a naturally occurring water contaminant, which is the result of decaying vegetation and is at much higher concentrations than any other metal contaminant. The present study uses density functional theory (DFT) for the calculation of ground state resonance structure and stability analysis of Fe water complexes. The calculations presented are for excitation by electromagnetic waves at frequencies within the THz range. Dielectric response functions calculated by DFT can be used for the analysis of water contaminants. These functions provide quantitative initial estimates of spectral response features for subsequent adjustment with respect to additional information such as laboratory measurements and other types of theory-based calculations. In addition, with respect to qualitative analysis, DFT calculated absorption spectra provide for molecular level interpretation of response structure. The DFT software GAUSSIAN was used for the calculations of ground state resonance structure presented here. advanced characterization (dpeaa)DE-He213 chemical analysis (dpeaa)DE-He213 modeling processes (dpeaa)DE-He213 Lambrakos, S. G. aut Shabaev, A. aut Massa, L. aut Yapijakis, C. aut Enthalten in Journal of materials engineering and performance New York, NY : Springer, 1992 22(2012), 5 vom: 04. Dez., Seite 1257-1267 (DE-627)329975447 (DE-600)2048384-3 1544-1024 nnns volume:22 year:2012 number:5 day:04 month:12 pages:1257-1267 https://dx.doi.org/10.1007/s11665-012-0431-9 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 22 2012 5 04 12 1257-1267
allfieldsGer	10.1007/s11665-012-0431-9 doi (DE-627)SPR021592519 (SPR)s11665-012-0431-9-e DE-627 ger DE-627 rakwb eng Huang, L. verfasserin aut THz Absorption Spectra of Fe and Mg Water Complexes Calculated by Density Functional Theory 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © ASM International 2012 Abstract Monitoring of water contaminants implies a need for determining their dielectric response properties with respect to electromagnetic wave excitation at various frequencies. Iron is a naturally occurring water contaminant, which is the result of decaying vegetation and is at much higher concentrations than any other metal contaminant. The present study uses density functional theory (DFT) for the calculation of ground state resonance structure and stability analysis of Fe water complexes. The calculations presented are for excitation by electromagnetic waves at frequencies within the THz range. Dielectric response functions calculated by DFT can be used for the analysis of water contaminants. These functions provide quantitative initial estimates of spectral response features for subsequent adjustment with respect to additional information such as laboratory measurements and other types of theory-based calculations. In addition, with respect to qualitative analysis, DFT calculated absorption spectra provide for molecular level interpretation of response structure. The DFT software GAUSSIAN was used for the calculations of ground state resonance structure presented here. advanced characterization (dpeaa)DE-He213 chemical analysis (dpeaa)DE-He213 modeling processes (dpeaa)DE-He213 Lambrakos, S. G. aut Shabaev, A. aut Massa, L. aut Yapijakis, C. aut Enthalten in Journal of materials engineering and performance New York, NY : Springer, 1992 22(2012), 5 vom: 04. Dez., Seite 1257-1267 (DE-627)329975447 (DE-600)2048384-3 1544-1024 nnns volume:22 year:2012 number:5 day:04 month:12 pages:1257-1267 https://dx.doi.org/10.1007/s11665-012-0431-9 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 22 2012 5 04 12 1257-1267
allfieldsSound	10.1007/s11665-012-0431-9 doi (DE-627)SPR021592519 (SPR)s11665-012-0431-9-e DE-627 ger DE-627 rakwb eng Huang, L. verfasserin aut THz Absorption Spectra of Fe and Mg Water Complexes Calculated by Density Functional Theory 2012 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © ASM International 2012 Abstract Monitoring of water contaminants implies a need for determining their dielectric response properties with respect to electromagnetic wave excitation at various frequencies. Iron is a naturally occurring water contaminant, which is the result of decaying vegetation and is at much higher concentrations than any other metal contaminant. The present study uses density functional theory (DFT) for the calculation of ground state resonance structure and stability analysis of Fe water complexes. The calculations presented are for excitation by electromagnetic waves at frequencies within the THz range. Dielectric response functions calculated by DFT can be used for the analysis of water contaminants. These functions provide quantitative initial estimates of spectral response features for subsequent adjustment with respect to additional information such as laboratory measurements and other types of theory-based calculations. In addition, with respect to qualitative analysis, DFT calculated absorption spectra provide for molecular level interpretation of response structure. The DFT software GAUSSIAN was used for the calculations of ground state resonance structure presented here. advanced characterization (dpeaa)DE-He213 chemical analysis (dpeaa)DE-He213 modeling processes (dpeaa)DE-He213 Lambrakos, S. G. aut Shabaev, A. aut Massa, L. aut Yapijakis, C. aut Enthalten in Journal of materials engineering and performance New York, NY : Springer, 1992 22(2012), 5 vom: 04. Dez., Seite 1257-1267 (DE-627)329975447 (DE-600)2048384-3 1544-1024 nnns volume:22 year:2012 number:5 day:04 month:12 pages:1257-1267 https://dx.doi.org/10.1007/s11665-012-0431-9 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 22 2012 5 04 12 1257-1267
language	English
source	Enthalten in Journal of materials engineering and performance 22(2012), 5 vom: 04. Dez., Seite 1257-1267 volume:22 year:2012 number:5 day:04 month:12 pages:1257-1267
sourceStr	Enthalten in Journal of materials engineering and performance 22(2012), 5 vom: 04. Dez., Seite 1257-1267 volume:22 year:2012 number:5 day:04 month:12 pages:1257-1267
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	advanced characterization chemical analysis modeling processes
isfreeaccess_bool	false
container_title	Journal of materials engineering and performance
authorswithroles_txt_mv	Huang, L. @@aut@@ Lambrakos, S. G. @@aut@@ Shabaev, A. @@aut@@ Massa, L. @@aut@@ Yapijakis, C. @@aut@@
publishDateDaySort_date	2012-12-04T00:00:00Z
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author	Huang, L.
spellingShingle	Huang, L. misc advanced characterization misc chemical analysis misc modeling processes THz Absorption Spectra of Fe and Mg Water Complexes Calculated by Density Functional Theory
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topic_title	THz Absorption Spectra of Fe and Mg Water Complexes Calculated by Density Functional Theory advanced characterization (dpeaa)DE-He213 chemical analysis (dpeaa)DE-He213 modeling processes (dpeaa)DE-He213
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title	THz Absorption Spectra of Fe and Mg Water Complexes Calculated by Density Functional Theory
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title_full	THz Absorption Spectra of Fe and Mg Water Complexes Calculated by Density Functional Theory
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author_browse	Huang, L. Lambrakos, S. G. Shabaev, A. Massa, L. Yapijakis, C.
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doi_str_mv	10.1007/s11665-012-0431-9
title_sort	thz absorption spectra of fe and mg water complexes calculated by density functional theory
title_auth	THz Absorption Spectra of Fe and Mg Water Complexes Calculated by Density Functional Theory
abstract	Abstract Monitoring of water contaminants implies a need for determining their dielectric response properties with respect to electromagnetic wave excitation at various frequencies. Iron is a naturally occurring water contaminant, which is the result of decaying vegetation and is at much higher concentrations than any other metal contaminant. The present study uses density functional theory (DFT) for the calculation of ground state resonance structure and stability analysis of Fe water complexes. The calculations presented are for excitation by electromagnetic waves at frequencies within the THz range. Dielectric response functions calculated by DFT can be used for the analysis of water contaminants. These functions provide quantitative initial estimates of spectral response features for subsequent adjustment with respect to additional information such as laboratory measurements and other types of theory-based calculations. In addition, with respect to qualitative analysis, DFT calculated absorption spectra provide for molecular level interpretation of response structure. The DFT software GAUSSIAN was used for the calculations of ground state resonance structure presented here. © ASM International 2012
abstractGer	Abstract Monitoring of water contaminants implies a need for determining their dielectric response properties with respect to electromagnetic wave excitation at various frequencies. Iron is a naturally occurring water contaminant, which is the result of decaying vegetation and is at much higher concentrations than any other metal contaminant. The present study uses density functional theory (DFT) for the calculation of ground state resonance structure and stability analysis of Fe water complexes. The calculations presented are for excitation by electromagnetic waves at frequencies within the THz range. Dielectric response functions calculated by DFT can be used for the analysis of water contaminants. These functions provide quantitative initial estimates of spectral response features for subsequent adjustment with respect to additional information such as laboratory measurements and other types of theory-based calculations. In addition, with respect to qualitative analysis, DFT calculated absorption spectra provide for molecular level interpretation of response structure. The DFT software GAUSSIAN was used for the calculations of ground state resonance structure presented here. © ASM International 2012
abstract_unstemmed	Abstract Monitoring of water contaminants implies a need for determining their dielectric response properties with respect to electromagnetic wave excitation at various frequencies. Iron is a naturally occurring water contaminant, which is the result of decaying vegetation and is at much higher concentrations than any other metal contaminant. The present study uses density functional theory (DFT) for the calculation of ground state resonance structure and stability analysis of Fe water complexes. The calculations presented are for excitation by electromagnetic waves at frequencies within the THz range. Dielectric response functions calculated by DFT can be used for the analysis of water contaminants. These functions provide quantitative initial estimates of spectral response features for subsequent adjustment with respect to additional information such as laboratory measurements and other types of theory-based calculations. In addition, with respect to qualitative analysis, DFT calculated absorption spectra provide for molecular level interpretation of response structure. The DFT software GAUSSIAN was used for the calculations of ground state resonance structure presented here. © ASM International 2012
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title_short	THz Absorption Spectra of Fe and Mg Water Complexes Calculated by Density Functional Theory
url	https://dx.doi.org/10.1007/s11665-012-0431-9
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THz Absorption Spectra of Fe and Mg Water Complexes Calculated by Density Functional Theory

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