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Vibrational energy levels of CO2: Comparison between a standard calculation and a calculation using effective normal coordinates

โœ Scribed by G. Amat; Leila S. Balloomal; Lobna M. Salah


Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
771 KB
Volume
134
Category
Article
ISSN
0022-2852

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โœ Robert F. Hout Jr; Beverly A. Levi; Warren J. Hehre ๐Ÿ“‚ Article ๐Ÿ“… 1983 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 515 KB

A method is introduced for the calculation of normal-mode vibrational frequencies of polyatomic molecules based on numerical differencing of analytical gradients in symmetry coordinates. This procedure requires a number of gradient evaluations equal to the largest number of symmetry coordinates belo