Coordinates for the group vibration method for calculating molecular frequencies
β Scribed by H.L. McMurry
- Publisher
- Elsevier Science
- Year
- 1961
- Tongue
- English
- Weight
- 541 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0022-2852
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π SIMILAR VOLUMES
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
## Abstract On model examples, we compare the performance of the vibrational selfβconsistent field, variational, and four perturbational schemes used for computations of vibrational energies of semiβrigid molecules, with emphasis on the numerical stability. Although the accuracy of the energies is
## Abstract The Generator Coordinate Approximation, a relatively recent approximation formulated to solve systems of three or more bodies, is tested for its accuracy and viability by applying it to calculate the roβvibrational energies of the triatomic system H\documentclass{article}\pagestyle{empt