Torsional internal coordinates in normal coordinate calculations
β Scribed by Ian H. Williams
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 884 KB
- Volume
- 66
- Category
- Article
- ISSN
- 0022-2852
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Laplacians and gradient dot products are required for the recently developed internal coordinate quantum Monte Carlo method. New formulas are presented for these quantities for torsion and improper torsion angles. The Laplacians can also be used to economize calculation of sets of second derivatives
A procedure is described to calculate cubic molecular anharmonicity constants by numerical dxfferentiatmn of ab initio forces in vibrational normal coordinate space. The method is sampler than comparable procedures and is useful in determining normal coordinnte anharmonicit) of isotopic species. Res