Analysis of the ab-initio Force-Fields of the Polyatomic Molecules Followed by Solution of the Inverse Spectral Problem Full article
| Conference |
Physical Methods for Catalytic Research at the Molecular Level: International memorial K.I. Zamaraev conference 28 Jun - 2 Jul 1999 , Novosibirsk |
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| Journal |
Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169 |
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| Output data | Year: 2000, Volume: 158, Number: 1, Pages: 399-403 Pages count : 5 DOI: 10.1016/S1381-1169(00)00112-6 | ||||
| Tags | Ab-initio calculation, Force constants, Halogen-substituted methanes, Vibrational spectra | ||||
| Authors |
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| Affiliations |
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Abstract:
An effective technique of ab-initio force constant correction to fit theoretical vibrational frequencies to experimental ones was proposed. For CH3X (X=F,Cl, Br, I) molecules, refined force constants were obtained and analyzed.
Cite:
Baltakhinov V.P.
, Yurchenko E.N.
, Podosenin A.
Analysis of the ab-initio Force-Fields of the Polyatomic Molecules Followed by Solution of the Inverse Spectral Problem
Journal of Molecular Catalysis A: Chemical. 2000. V.158. N1. P.399-403. DOI: 10.1016/S1381-1169(00)00112-6 WOS Scopus РИНЦ ANCAN OpenAlex
Analysis of the ab-initio Force-Fields of the Polyatomic Molecules Followed by Solution of the Inverse Spectral Problem
Journal of Molecular Catalysis A: Chemical. 2000. V.158. N1. P.399-403. DOI: 10.1016/S1381-1169(00)00112-6 WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Published online: | Jul 18, 2000 |
| Published print: | Sep 8, 2000 |
Identifiers:
| Web of science: | WOS:000089201200055 |
| Scopus: | 2-s2.0-0034623042 |
| Elibrary: | 13360471 |
| Chemical Abstracts: | 2000:498716 |
| Chemical Abstracts (print): | 133:341827 |
| OpenAlex: | W2050656170 |