Accurate ab initio dipole moment surfaces of ozone: First principle intensity predictions for rotationally resolved spectra in a large range of overtone and combination bands

Accurate ab initio dipole moment surfaces of ozone: First principle intensity predictions for rotationally resolved spectra in a large range of overtone and combination bands

Ab initio dipole moment surfaces (DMSs) of the ozone molecule are computed using the MRCI-SD method with AVQZ, AV5Z, and VQZ-F12 basis sets on a dense grid of about 1950 geometrical configurations. The analytical DMS representation used for the fit of ab initio points provides better behavior for la...

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Bibliographic Details
Published in:	Journal of chemical physics Vol. 146, № 6. P. 064304-1-064304-26
Main Author:	Tyuterev, Vladimir G.
Other Authors:	Kochanov, Roman V., Tashkun, Sergey A.
Format:	Article
Language:	English
Subjects:	озон дипольные моменты ab initio расчеты статьи в журналах
Online Access:	http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000645478 Перейти в каталог НБ ТГУ

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