An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: Tetrahedral molecules

A simultaneous use of the full molecular symmetry and of an exact kinetic energy operator (KEO) is of key importance for accurate predictions of vibrational levels at a high energy range from a potential energy surface (PES). An efficient method that permits a fast convergence of variational calcula...

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Bibliographic Details

Published in:	Journal of chemical physics Vol. 142, № 9. P. 094118-1-094118-13
Main Author:	Nikitin, Andrei V.
Other Authors:	Rey, Michaël, Tyuterev, Vladimir G.
Format:	Article
Language:	English
Subjects:	кинетическая энергия тетраэдрические молекулы статьи в журналах
Online Access:	http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000569831 Перейти в каталог НБ ТГУ