AComparative Study of Approximate Treatments of the Density Polarization in $ CN^{-} $

The simple perturbative description of the main polarization effects in molecular systems is tested and calibrated using the modified Hamiltonian MNDO SCF results for the cyano group $ CN^{-} $ perturbed by positive or negative point charges. The relative importance of various polarization channels...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Koniński, Marek [verfasserIn] Nalewajski, Roman F.

Format:	Artikel

Erschienen:	1988

Anmerkung:	© 1946 – 2014: Verlag der Zeitschrift für Naturforschung

Übergeordnetes Werk:	Enthalten in: Zeitschrift für Naturforschung. A, Physical sciences - Verlag der Zeitschrift für Naturforschung, 1947, 43(1988), 3 vom: 01. März, Seite 228-232
Übergeordnetes Werk:	volume:43 ; year:1988 ; number:3 ; day:01 ; month:03 ; pages:228-232

Links:	Volltext

DOI / URN:	10.1515/zna-1988-0308

Katalog-ID:	OLC2140633296

Internformat


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520			\|a The simple perturbative description of the main polarization effects in molecular systems is tested and calibrated using the modified Hamiltonian MNDO SCF results for the cyano group $ CN^{-} $ perturbed by positive or negative point charges. The relative importance of various polarization channels is examined and the reliability of the MNDO predictions is investigated by testing them against the respective ab initio modified Hamiltonian results. It is shown that the δ-function approximation of the point-charge perturbative potential leads to semiquantitatively correct density relaxation patterns, already within one-channel approximation.
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allfields	10.1515/zna-1988-0308 doi (DE-627)OLC2140633296 (DE-B1597)zna-1988-0308-p DE-627 ger DE-627 rakwb 530 VZ Koniński, Marek verfasserin aut AComparative Study of Approximate Treatments of the Density Polarization in $ CN^{-} $ 1988 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © 1946 – 2014: Verlag der Zeitschrift für Naturforschung The simple perturbative description of the main polarization effects in molecular systems is tested and calibrated using the modified Hamiltonian MNDO SCF results for the cyano group $ CN^{-} $ perturbed by positive or negative point charges. The relative importance of various polarization channels is examined and the reliability of the MNDO predictions is investigated by testing them against the respective ab initio modified Hamiltonian results. It is shown that the δ-function approximation of the point-charge perturbative potential leads to semiquantitatively correct density relaxation patterns, already within one-channel approximation. Nalewajski, Roman F. aut Enthalten in Zeitschrift für Naturforschung. A, Physical sciences Verlag der Zeitschrift für Naturforschung, 1947 43(1988), 3 vom: 01. März, Seite 228-232 (DE-627)129307378 (DE-600)124634-3 (DE-576)01450491X 0932-0784 nnns volume:43 year:1988 number:3 day:01 month:03 pages:228-232 https://doi.org/10.1515/zna-1988-0308 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-AST SSG-OLC-FOR SSG-OPC-FOR SSG-OPC-AST GBV_ILN_11 GBV_ILN_20 GBV_ILN_21 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_30 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_47 GBV_ILN_55 GBV_ILN_59 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_105 GBV_ILN_120 GBV_ILN_121 GBV_ILN_130 GBV_ILN_150 GBV_ILN_170 GBV_ILN_193 GBV_ILN_267 GBV_ILN_285 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2012 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2016 GBV_ILN_2018 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2026 GBV_ILN_2185 GBV_ILN_2192 GBV_ILN_2221 GBV_ILN_2237 GBV_ILN_2279 GBV_ILN_2409 GBV_ILN_4012 GBV_ILN_4027 GBV_ILN_4028 GBV_ILN_4029 GBV_ILN_4035 GBV_ILN_4036 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4082 GBV_ILN_4103 GBV_ILN_4116 GBV_ILN_4126 GBV_ILN_4155 GBV_ILN_4193 GBV_ILN_4266 GBV_ILN_4277 GBV_ILN_4302 GBV_ILN_4305 GBV_ILN_4307 GBV_ILN_4309 GBV_ILN_4310 GBV_ILN_4313 GBV_ILN_4314 GBV_ILN_4315 GBV_ILN_4316 GBV_ILN_4317 GBV_ILN_4318 GBV_ILN_4319 GBV_ILN_4321 GBV_ILN_4323 GBV_ILN_4700 AR 43 1988 3 01 03 228-232
spelling	10.1515/zna-1988-0308 doi (DE-627)OLC2140633296 (DE-B1597)zna-1988-0308-p DE-627 ger DE-627 rakwb 530 VZ Koniński, Marek verfasserin aut AComparative Study of Approximate Treatments of the Density Polarization in $ CN^{-} $ 1988 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © 1946 – 2014: Verlag der Zeitschrift für Naturforschung The simple perturbative description of the main polarization effects in molecular systems is tested and calibrated using the modified Hamiltonian MNDO SCF results for the cyano group $ CN^{-} $ perturbed by positive or negative point charges. The relative importance of various polarization channels is examined and the reliability of the MNDO predictions is investigated by testing them against the respective ab initio modified Hamiltonian results. It is shown that the δ-function approximation of the point-charge perturbative potential leads to semiquantitatively correct density relaxation patterns, already within one-channel approximation. Nalewajski, Roman F. aut Enthalten in Zeitschrift für Naturforschung. A, Physical sciences Verlag der Zeitschrift für Naturforschung, 1947 43(1988), 3 vom: 01. März, Seite 228-232 (DE-627)129307378 (DE-600)124634-3 (DE-576)01450491X 0932-0784 nnns volume:43 year:1988 number:3 day:01 month:03 pages:228-232 https://doi.org/10.1515/zna-1988-0308 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-AST SSG-OLC-FOR SSG-OPC-FOR SSG-OPC-AST GBV_ILN_11 GBV_ILN_20 GBV_ILN_21 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_30 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_47 GBV_ILN_55 GBV_ILN_59 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_105 GBV_ILN_120 GBV_ILN_121 GBV_ILN_130 GBV_ILN_150 GBV_ILN_170 GBV_ILN_193 GBV_ILN_267 GBV_ILN_285 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2012 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2016 GBV_ILN_2018 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2026 GBV_ILN_2185 GBV_ILN_2192 GBV_ILN_2221 GBV_ILN_2237 GBV_ILN_2279 GBV_ILN_2409 GBV_ILN_4012 GBV_ILN_4027 GBV_ILN_4028 GBV_ILN_4029 GBV_ILN_4035 GBV_ILN_4036 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4082 GBV_ILN_4103 GBV_ILN_4116 GBV_ILN_4126 GBV_ILN_4155 GBV_ILN_4193 GBV_ILN_4266 GBV_ILN_4277 GBV_ILN_4302 GBV_ILN_4305 GBV_ILN_4307 GBV_ILN_4309 GBV_ILN_4310 GBV_ILN_4313 GBV_ILN_4314 GBV_ILN_4315 GBV_ILN_4316 GBV_ILN_4317 GBV_ILN_4318 GBV_ILN_4319 GBV_ILN_4321 GBV_ILN_4323 GBV_ILN_4700 AR 43 1988 3 01 03 228-232
allfields_unstemmed	10.1515/zna-1988-0308 doi (DE-627)OLC2140633296 (DE-B1597)zna-1988-0308-p DE-627 ger DE-627 rakwb 530 VZ Koniński, Marek verfasserin aut AComparative Study of Approximate Treatments of the Density Polarization in $ CN^{-} $ 1988 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © 1946 – 2014: Verlag der Zeitschrift für Naturforschung The simple perturbative description of the main polarization effects in molecular systems is tested and calibrated using the modified Hamiltonian MNDO SCF results for the cyano group $ CN^{-} $ perturbed by positive or negative point charges. The relative importance of various polarization channels is examined and the reliability of the MNDO predictions is investigated by testing them against the respective ab initio modified Hamiltonian results. It is shown that the δ-function approximation of the point-charge perturbative potential leads to semiquantitatively correct density relaxation patterns, already within one-channel approximation. Nalewajski, Roman F. aut Enthalten in Zeitschrift für Naturforschung. A, Physical sciences Verlag der Zeitschrift für Naturforschung, 1947 43(1988), 3 vom: 01. März, Seite 228-232 (DE-627)129307378 (DE-600)124634-3 (DE-576)01450491X 0932-0784 nnns volume:43 year:1988 number:3 day:01 month:03 pages:228-232 https://doi.org/10.1515/zna-1988-0308 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-AST SSG-OLC-FOR SSG-OPC-FOR SSG-OPC-AST GBV_ILN_11 GBV_ILN_20 GBV_ILN_21 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_30 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_47 GBV_ILN_55 GBV_ILN_59 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_105 GBV_ILN_120 GBV_ILN_121 GBV_ILN_130 GBV_ILN_150 GBV_ILN_170 GBV_ILN_193 GBV_ILN_267 GBV_ILN_285 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2012 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2016 GBV_ILN_2018 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2026 GBV_ILN_2185 GBV_ILN_2192 GBV_ILN_2221 GBV_ILN_2237 GBV_ILN_2279 GBV_ILN_2409 GBV_ILN_4012 GBV_ILN_4027 GBV_ILN_4028 GBV_ILN_4029 GBV_ILN_4035 GBV_ILN_4036 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4082 GBV_ILN_4103 GBV_ILN_4116 GBV_ILN_4126 GBV_ILN_4155 GBV_ILN_4193 GBV_ILN_4266 GBV_ILN_4277 GBV_ILN_4302 GBV_ILN_4305 GBV_ILN_4307 GBV_ILN_4309 GBV_ILN_4310 GBV_ILN_4313 GBV_ILN_4314 GBV_ILN_4315 GBV_ILN_4316 GBV_ILN_4317 GBV_ILN_4318 GBV_ILN_4319 GBV_ILN_4321 GBV_ILN_4323 GBV_ILN_4700 AR 43 1988 3 01 03 228-232
allfieldsGer	10.1515/zna-1988-0308 doi (DE-627)OLC2140633296 (DE-B1597)zna-1988-0308-p DE-627 ger DE-627 rakwb 530 VZ Koniński, Marek verfasserin aut AComparative Study of Approximate Treatments of the Density Polarization in $ CN^{-} $ 1988 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © 1946 – 2014: Verlag der Zeitschrift für Naturforschung The simple perturbative description of the main polarization effects in molecular systems is tested and calibrated using the modified Hamiltonian MNDO SCF results for the cyano group $ CN^{-} $ perturbed by positive or negative point charges. The relative importance of various polarization channels is examined and the reliability of the MNDO predictions is investigated by testing them against the respective ab initio modified Hamiltonian results. It is shown that the δ-function approximation of the point-charge perturbative potential leads to semiquantitatively correct density relaxation patterns, already within one-channel approximation. Nalewajski, Roman F. aut Enthalten in Zeitschrift für Naturforschung. A, Physical sciences Verlag der Zeitschrift für Naturforschung, 1947 43(1988), 3 vom: 01. März, Seite 228-232 (DE-627)129307378 (DE-600)124634-3 (DE-576)01450491X 0932-0784 nnns volume:43 year:1988 number:3 day:01 month:03 pages:228-232 https://doi.org/10.1515/zna-1988-0308 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-AST SSG-OLC-FOR SSG-OPC-FOR SSG-OPC-AST GBV_ILN_11 GBV_ILN_20 GBV_ILN_21 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_30 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_47 GBV_ILN_55 GBV_ILN_59 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_105 GBV_ILN_120 GBV_ILN_121 GBV_ILN_130 GBV_ILN_150 GBV_ILN_170 GBV_ILN_193 GBV_ILN_267 GBV_ILN_285 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2012 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2016 GBV_ILN_2018 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2026 GBV_ILN_2185 GBV_ILN_2192 GBV_ILN_2221 GBV_ILN_2237 GBV_ILN_2279 GBV_ILN_2409 GBV_ILN_4012 GBV_ILN_4027 GBV_ILN_4028 GBV_ILN_4029 GBV_ILN_4035 GBV_ILN_4036 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4082 GBV_ILN_4103 GBV_ILN_4116 GBV_ILN_4126 GBV_ILN_4155 GBV_ILN_4193 GBV_ILN_4266 GBV_ILN_4277 GBV_ILN_4302 GBV_ILN_4305 GBV_ILN_4307 GBV_ILN_4309 GBV_ILN_4310 GBV_ILN_4313 GBV_ILN_4314 GBV_ILN_4315 GBV_ILN_4316 GBV_ILN_4317 GBV_ILN_4318 GBV_ILN_4319 GBV_ILN_4321 GBV_ILN_4323 GBV_ILN_4700 AR 43 1988 3 01 03 228-232
allfieldsSound	10.1515/zna-1988-0308 doi (DE-627)OLC2140633296 (DE-B1597)zna-1988-0308-p DE-627 ger DE-627 rakwb 530 VZ Koniński, Marek verfasserin aut AComparative Study of Approximate Treatments of the Density Polarization in $ CN^{-} $ 1988 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © 1946 – 2014: Verlag der Zeitschrift für Naturforschung The simple perturbative description of the main polarization effects in molecular systems is tested and calibrated using the modified Hamiltonian MNDO SCF results for the cyano group $ CN^{-} $ perturbed by positive or negative point charges. The relative importance of various polarization channels is examined and the reliability of the MNDO predictions is investigated by testing them against the respective ab initio modified Hamiltonian results. It is shown that the δ-function approximation of the point-charge perturbative potential leads to semiquantitatively correct density relaxation patterns, already within one-channel approximation. Nalewajski, Roman F. aut Enthalten in Zeitschrift für Naturforschung. A, Physical sciences Verlag der Zeitschrift für Naturforschung, 1947 43(1988), 3 vom: 01. März, Seite 228-232 (DE-627)129307378 (DE-600)124634-3 (DE-576)01450491X 0932-0784 nnns volume:43 year:1988 number:3 day:01 month:03 pages:228-232 https://doi.org/10.1515/zna-1988-0308 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-AST SSG-OLC-FOR SSG-OPC-FOR SSG-OPC-AST GBV_ILN_11 GBV_ILN_20 GBV_ILN_21 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_30 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_47 GBV_ILN_55 GBV_ILN_59 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_105 GBV_ILN_120 GBV_ILN_121 GBV_ILN_130 GBV_ILN_150 GBV_ILN_170 GBV_ILN_193 GBV_ILN_267 GBV_ILN_285 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2011 GBV_ILN_2012 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2016 GBV_ILN_2018 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2026 GBV_ILN_2185 GBV_ILN_2192 GBV_ILN_2221 GBV_ILN_2237 GBV_ILN_2279 GBV_ILN_2409 GBV_ILN_4012 GBV_ILN_4027 GBV_ILN_4028 GBV_ILN_4029 GBV_ILN_4035 GBV_ILN_4036 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4082 GBV_ILN_4103 GBV_ILN_4116 GBV_ILN_4126 GBV_ILN_4155 GBV_ILN_4193 GBV_ILN_4266 GBV_ILN_4277 GBV_ILN_4302 GBV_ILN_4305 GBV_ILN_4307 GBV_ILN_4309 GBV_ILN_4310 GBV_ILN_4313 GBV_ILN_4314 GBV_ILN_4315 GBV_ILN_4316 GBV_ILN_4317 GBV_ILN_4318 GBV_ILN_4319 GBV_ILN_4321 GBV_ILN_4323 GBV_ILN_4700 AR 43 1988 3 01 03 228-232
source	Enthalten in Zeitschrift für Naturforschung. A, Physical sciences 43(1988), 3 vom: 01. März, Seite 228-232 volume:43 year:1988 number:3 day:01 month:03 pages:228-232
sourceStr	Enthalten in Zeitschrift für Naturforschung. A, Physical sciences 43(1988), 3 vom: 01. März, Seite 228-232 volume:43 year:1988 number:3 day:01 month:03 pages:228-232
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author	Koniński, Marek
spellingShingle	Koniński, Marek ddc 530 AComparative Study of Approximate Treatments of the Density Polarization in $ CN^{-} $
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topic_title	530 VZ AComparative Study of Approximate Treatments of the Density Polarization in $ CN^{-} $
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title	AComparative Study of Approximate Treatments of the Density Polarization in $ CN^{-} $
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title_full	AComparative Study of Approximate Treatments of the Density Polarization in $ CN^{-} $
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author_browse	Koniński, Marek Nalewajski, Roman F.
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title_sort	acomparative study of approximate treatments of the density polarization in $ cn^{-} $
title_auth	AComparative Study of Approximate Treatments of the Density Polarization in $ CN^{-} $
abstract	The simple perturbative description of the main polarization effects in molecular systems is tested and calibrated using the modified Hamiltonian MNDO SCF results for the cyano group $ CN^{-} $ perturbed by positive or negative point charges. The relative importance of various polarization channels is examined and the reliability of the MNDO predictions is investigated by testing them against the respective ab initio modified Hamiltonian results. It is shown that the δ-function approximation of the point-charge perturbative potential leads to semiquantitatively correct density relaxation patterns, already within one-channel approximation. © 1946 – 2014: Verlag der Zeitschrift für Naturforschung
abstractGer	The simple perturbative description of the main polarization effects in molecular systems is tested and calibrated using the modified Hamiltonian MNDO SCF results for the cyano group $ CN^{-} $ perturbed by positive or negative point charges. The relative importance of various polarization channels is examined and the reliability of the MNDO predictions is investigated by testing them against the respective ab initio modified Hamiltonian results. It is shown that the δ-function approximation of the point-charge perturbative potential leads to semiquantitatively correct density relaxation patterns, already within one-channel approximation. © 1946 – 2014: Verlag der Zeitschrift für Naturforschung
abstract_unstemmed	The simple perturbative description of the main polarization effects in molecular systems is tested and calibrated using the modified Hamiltonian MNDO SCF results for the cyano group $ CN^{-} $ perturbed by positive or negative point charges. The relative importance of various polarization channels is examined and the reliability of the MNDO predictions is investigated by testing them against the respective ab initio modified Hamiltonian results. It is shown that the δ-function approximation of the point-charge perturbative potential leads to semiquantitatively correct density relaxation patterns, already within one-channel approximation. © 1946 – 2014: Verlag der Zeitschrift für Naturforschung
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title_short	AComparative Study of Approximate Treatments of the Density Polarization in $ CN^{-} $
url	https://doi.org/10.1515/zna-1988-0308
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The relative importance of various polarization channels is examined and the reliability of the MNDO predictions is investigated by testing them against the respective ab initio modified Hamiltonian results. It is shown that the δ-function approximation of the point-charge perturbative potential leads to semiquantitatively correct density relaxation patterns, already within one-channel approximation.</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Nalewajski, Roman F.</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Zeitschrift für Naturforschung. A, Physical sciences</subfield><subfield code="d">Verlag der Zeitschrift für Naturforschung, 1947</subfield><subfield code="g">43(1988), 3 vom: 01. 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AComparative Study of Approximate Treatments of the Density Polarization in $ CN^{-} $

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