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Application of the method of stepwise coupling to the calculation of mean amplitudes of vibration directly from experimentally observed frequencies

✍ Scribed by Richard L. Hilderrbrandt


Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
858 KB
Volume
13
Category
Article
ISSN
0022-2860

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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