Study of ground state and some low-lying excited states of formaldehyde molecule by CNDO/VN-1 method

E. I. Cheglokov, A. F. Terpugova, B. F. Samsonov, V. A. Kilin

Результат исследований: Материалы для журналаСтатья

Выдержка

The semiempirical CNDO/VN-1 method presented for calculating the excited states of molecules permits both the ground state and excited states to be considered with one parametrization. The equilibrium geometry is calculated for the ground state1A1 and excited states3A2,1A2, and3A1 of the formaldehyde molecule. The results of calculation are in good agreement with experimental data. The frequencies of electronic transitions are calculated for radiation and absorption.

Язык оригиналаАнглийский
Страницы (с-по)726-730
Число страниц5
ЖурналSoviet Physics Journal
Том21
Номер выпуска6
DOI
СостояниеОпубликовано - июн 1978

Отпечаток

formaldehyde
ground state
excitation
molecules
radiation
geometry
electronics

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Цитировать

Study of ground state and some low-lying excited states of formaldehyde molecule by CNDO/VN-1 method. / Cheglokov, E. I.; Terpugova, A. F.; Samsonov, B. F.; Kilin, V. A.

В: Soviet Physics Journal, Том 21, № 6, 06.1978, стр. 726-730.

Результат исследований: Материалы для журналаСтатья

Cheglokov, E. I. ; Terpugova, A. F. ; Samsonov, B. F. ; Kilin, V. A. / Study of ground state and some low-lying excited states of formaldehyde molecule by CNDO/VN-1 method. В: Soviet Physics Journal. 1978 ; Том 21, № 6. стр. 726-730.
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