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 исследования: Материалы для журналаСтатья

Аннотация

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
Количество страниц5
ЖурналSoviet Physics Journal
Том21
Номер выпуска6
DOI
Статус публикацииОпубликовано - июн 1978

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ASJC Scopus subject areas

  • Physics and Astronomy(all)

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