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Frequency calculation for the normal modes of the end groups in periodic molecules of finite length

โœ Scribed by L. A. Gribov; O. I. Kondratov

Publisher
Springer US
Year
1973
Tongue
English
Weight
203 KB
Volume
18
Category
Article
ISSN
0021-9037

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A method for the calculation of normal-mode vibrational frequencies using symmetry coordinates. Application to the calculation of secondary deuterium isotope effects on carbocations
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