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Molecular parameters of tetraatomic carbonyls X2CO and XYCO (X,Y=H,F,Cl) in the ground and lowest excited electronic states: a test of ab initio methodsстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Bokarev S.I., Dolgov E.K., Bataev V.A., Godunov I.A.
- Журнал: International Journal of Quantum Chemistry
- Том: 109
- Номер: 3
- Год издания: 2009
- Издательство: John Wiley & Sons Inc.
- Местоположение издательства: United States
- Первая страница: 569
- Последняя страница: 585
- DOI: 10.1002/qua.21838
- Аннотация: Geometrical parameters of tetraatomic carbonyl molecules X2CO and XYCO (X, Y = H, F, Cl) in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states as well as values of barriers to inversion in S1 and T1 states and S1 larr S0 and T1 larr S0 adiabatic transition energies were systematically investigated by means of various quantum-chemical techniques. The following methods were tested: HF, MP2, CIS, CISD, CCSD, EOM-CCSD, CCSD(T), CR-EOM-CCSD(T), CASSCF, MR-MP2, CASPT2, CASPT3, NEVPT2, MR-CISD, and MR-AQCC within cc-pVTZ and cc-pVQZ basis sets. The accuracy of quantum-chemical methods was estimated in comparison with experimental data and rather accurate structures of excited electronic states were obtained. MP2 and CASPT2 methods appeared to be the most efficient and CCSD(T), CR-EOM-CCSD(T), and MR-AQCC the most accurate. It was found that at equilibrium all the molecules under study are nonplanar in S1 and T1 electronic states with CO out-of-plane angle ranging from 34° (H2CO, S1) to 52° (F2CO, T1), and height of barrier to inversion varying from 300 (H2CO, S1) to 11,000 (F2CO, T1) cm-1.
- Добавил в систему: Батаев Вадим Альбертович