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A new method for refining the vibrational frequencies and modes on calculation of the vibrational spectra of polymers

✍ Scribed by L. A. Gribov; L. I. Reitblat


Publisher
Springer US
Year
1987
Tongue
English
Weight
338 KB
Volume
46
Category
Article
ISSN
0021-9037

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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