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Iterative methods for calculation of displacements of normal coordinates from observed vibrational intensities

โœ Scribed by F.T. Chau

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
391 KB
Volume
94
Category
Article
ISSN
0022-2860

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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