Gaussian expansion method for molecular integrals of molecular properties
โ Scribed by Osamu Matsuoka
- Publisher
- John Wiley and Sons
- Year
- 1971
- Tongue
- English
- Weight
- 354 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Basis functions with arbitrary quantum numbers can be attained from those with the lowest numbers by applying shift operators. We derive the general expressions and the recurrence relations of these operators for Cartesian basis sets with Gaussian and exponential radial factors. In correspondence, t
Recurrence formulas for overlap, nuclear attraction, and electronrepulsion integrals over Laguerre Gaussian-type functions are presented. They have been derived using compact recurrence relations for homogeneous solid spherical harmonic operators but are rather lengthy as compared to those over Cart
## Abstract A mathematical analysis is presented of molecular integrals of relativistic interactions in molecules. The integrals are based on Gaussianโtype orbitals and include those arising from variation of electron mass with velocity, oneโelectron Fermi contact interaction, electron spinโsameโor