Analysis of the ab-initio Force-Fields of the Polyatomic Molecules Followed by Solution of the Inverse Spectral Problem Научная публикация
| Конференция |
Physical Methods for Catalytic Research at the Molecular Level: International memorial K.I. Zamaraev conference 28 июн. - 2 июл. 1999 , Novosibirsk |
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| Журнал |
Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169 |
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| Вых. Данные | Год: 2000, Том: 158, Номер: 1, Страницы: 399-403 Страниц : 5 DOI: 10.1016/S1381-1169(00)00112-6 | ||||
| Ключевые слова | Ab-initio calculation, Force constants, Halogen-substituted methanes, Vibrational spectra | ||||
| Авторы |
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| Организации |
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Реферат:
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.
Библиографическая ссылка:
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 OpenAlex CAPlusCA
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 OpenAlex CAPlusCA
Даты:
| Опубликована online: | 18 июл. 2000 г. |
| Опубликована в печати: | 8 сент. 2000 г. |
Идентификаторы БД:
| ≡ Web of science: | WOS:000089201200055 |
| ≡ Scopus: | 2-s2.0-0034623042 |
| ≡ РИНЦ: | 13360471 |
| ≡ OpenAlex: | W2050656170 |
| ≡ Chemical Abstracts: | 2000:498716 |
| ≡ Chemical Abstracts (print): | 133:341827 |