Matrix method for the determination of scaling factors for quantum-mechanical force fields

Abstract A computer-assisted method for the calculation of scaling factors for refining the quantum-mechanical force fields of polyatomic molecules by the Pulay technique is suggested. The method is an iteration procedure and does not involve the calculation of derivatives of the frequencies of vibr...
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Gespeichert in:

Autor*in:	Berezin, K. V. [verfasserIn]

Format:	Artikel
Sprache:	Englisch

Erschienen:	2003

Schlagwörter:	Scaling Factor Iteration Step Experimental Frequency Calculated Frequency Porphin

Anmerkung:	© MAIK "Nauka/Interperiodica" 2003

Übergeordnetes Werk:	Enthalten in: Optics and spectroscopy - Nauka/Interperiodica, 1959, 94(2003), 3 vom: März, Seite 354-356
Übergeordnetes Werk:	volume:94 ; year:2003 ; number:3 ; month:03 ; pages:354-356

Links:	Volltext

DOI / URN:	10.1134/1.1563678

Katalog-ID:	OLC2047058902

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spelling	10.1134/1.1563678 doi (DE-627)OLC2047058902 (DE-He213)1.1563678-p DE-627 ger DE-627 rakwb eng 530 VZ 11 ssgn Berezin, K. V. verfasserin aut Matrix method for the determination of scaling factors for quantum-mechanical force fields 2003 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © MAIK "Nauka/Interperiodica" 2003 Abstract A computer-assisted method for the calculation of scaling factors for refining the quantum-mechanical force fields of polyatomic molecules by the Pulay technique is suggested. The method is an iteration procedure and does not involve the calculation of derivatives of the frequencies of vibrations with respect to the scaling factors. The correlation between the experimental and calculated frequencies upon scaling of the force field is discussed. Scaling Factor Iteration Step Experimental Frequency Calculated Frequency Porphin Enthalten in Optics and spectroscopy Nauka/Interperiodica, 1959 94(2003), 3 vom: März, Seite 354-356 (DE-627)129496499 (DE-600)207391-2 (DE-576)014895048 0030-400X nnns volume:94 year:2003 number:3 month:03 pages:354-356 https://doi.org/10.1134/1.1563678 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_40 GBV_ILN_60 GBV_ILN_70 GBV_ILN_170 GBV_ILN_602 GBV_ILN_2004 GBV_ILN_2014 GBV_ILN_4116 AR 94 2003 3 03 354-356
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allfieldsGer	10.1134/1.1563678 doi (DE-627)OLC2047058902 (DE-He213)1.1563678-p DE-627 ger DE-627 rakwb eng 530 VZ 11 ssgn Berezin, K. V. verfasserin aut Matrix method for the determination of scaling factors for quantum-mechanical force fields 2003 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © MAIK "Nauka/Interperiodica" 2003 Abstract A computer-assisted method for the calculation of scaling factors for refining the quantum-mechanical force fields of polyatomic molecules by the Pulay technique is suggested. The method is an iteration procedure and does not involve the calculation of derivatives of the frequencies of vibrations with respect to the scaling factors. The correlation between the experimental and calculated frequencies upon scaling of the force field is discussed. Scaling Factor Iteration Step Experimental Frequency Calculated Frequency Porphin Enthalten in Optics and spectroscopy Nauka/Interperiodica, 1959 94(2003), 3 vom: März, Seite 354-356 (DE-627)129496499 (DE-600)207391-2 (DE-576)014895048 0030-400X nnns volume:94 year:2003 number:3 month:03 pages:354-356 https://doi.org/10.1134/1.1563678 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_40 GBV_ILN_60 GBV_ILN_70 GBV_ILN_170 GBV_ILN_602 GBV_ILN_2004 GBV_ILN_2014 GBV_ILN_4116 AR 94 2003 3 03 354-356
allfieldsSound	10.1134/1.1563678 doi (DE-627)OLC2047058902 (DE-He213)1.1563678-p DE-627 ger DE-627 rakwb eng 530 VZ 11 ssgn Berezin, K. V. verfasserin aut Matrix method for the determination of scaling factors for quantum-mechanical force fields 2003 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © MAIK "Nauka/Interperiodica" 2003 Abstract A computer-assisted method for the calculation of scaling factors for refining the quantum-mechanical force fields of polyatomic molecules by the Pulay technique is suggested. The method is an iteration procedure and does not involve the calculation of derivatives of the frequencies of vibrations with respect to the scaling factors. The correlation between the experimental and calculated frequencies upon scaling of the force field is discussed. Scaling Factor Iteration Step Experimental Frequency Calculated Frequency Porphin Enthalten in Optics and spectroscopy Nauka/Interperiodica, 1959 94(2003), 3 vom: März, Seite 354-356 (DE-627)129496499 (DE-600)207391-2 (DE-576)014895048 0030-400X nnns volume:94 year:2003 number:3 month:03 pages:354-356 https://doi.org/10.1134/1.1563678 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_40 GBV_ILN_60 GBV_ILN_70 GBV_ILN_170 GBV_ILN_602 GBV_ILN_2004 GBV_ILN_2014 GBV_ILN_4116 AR 94 2003 3 03 354-356
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title	Matrix method for the determination of scaling factors for quantum-mechanical force fields
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title_sort	matrix method for the determination of scaling factors for quantum-mechanical force fields
title_auth	Matrix method for the determination of scaling factors for quantum-mechanical force fields
abstract	Abstract A computer-assisted method for the calculation of scaling factors for refining the quantum-mechanical force fields of polyatomic molecules by the Pulay technique is suggested. The method is an iteration procedure and does not involve the calculation of derivatives of the frequencies of vibrations with respect to the scaling factors. The correlation between the experimental and calculated frequencies upon scaling of the force field is discussed. © MAIK "Nauka/Interperiodica" 2003
abstractGer	Abstract A computer-assisted method for the calculation of scaling factors for refining the quantum-mechanical force fields of polyatomic molecules by the Pulay technique is suggested. The method is an iteration procedure and does not involve the calculation of derivatives of the frequencies of vibrations with respect to the scaling factors. The correlation between the experimental and calculated frequencies upon scaling of the force field is discussed. © MAIK "Nauka/Interperiodica" 2003
abstract_unstemmed	Abstract A computer-assisted method for the calculation of scaling factors for refining the quantum-mechanical force fields of polyatomic molecules by the Pulay technique is suggested. The method is an iteration procedure and does not involve the calculation of derivatives of the frequencies of vibrations with respect to the scaling factors. The correlation between the experimental and calculated frequencies upon scaling of the force field is discussed. © MAIK "Nauka/Interperiodica" 2003
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title_short	Matrix method for the determination of scaling factors for quantum-mechanical force fields
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V.</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Matrix method for the determination of scaling factors for quantum-mechanical force fields</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2003</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">ohne Hilfsmittel zu benutzen</subfield><subfield code="b">n</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Band</subfield><subfield code="b">nc</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">© MAIK "Nauka/Interperiodica" 2003</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Abstract A computer-assisted method for the calculation of scaling factors for refining the quantum-mechanical force fields of polyatomic molecules by the Pulay technique is suggested. The method is an iteration procedure and does not involve the calculation of derivatives of the frequencies of vibrations with respect to the scaling factors. The correlation between the experimental and calculated frequencies upon scaling of the force field is discussed.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Scaling Factor</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Iteration Step</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Experimental Frequency</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Calculated Frequency</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Porphin</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Optics and spectroscopy</subfield><subfield code="d">Nauka/Interperiodica, 1959</subfield><subfield code="g">94(2003), 3 vom: März, Seite 354-356</subfield><subfield code="w">(DE-627)129496499</subfield><subfield code="w">(DE-600)207391-2</subfield><subfield code="w">(DE-576)014895048</subfield><subfield code="x">0030-400X</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:94</subfield><subfield code="g">year:2003</subfield><subfield code="g">number:3</subfield><subfield code="g">month:03</subfield><subfield code="g">pages:354-356</subfield></datafield><datafield tag="856" ind1="4" ind2="1"><subfield code="u">https://doi.org/10.1134/1.1563678</subfield><subfield code="z">lizenzpflichtig</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_OLC</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-PHY</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_21</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_170</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2004</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4116</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">94</subfield><subfield code="j">2003</subfield><subfield code="e">3</subfield><subfield code="c">03</subfield><subfield code="h">354-356</subfield></datafield></record></collection>
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