The organization of a computer code to compute transition moments between states described in different orbital basis sets (a nonorthogonal transition moment) is described. The code is organized to minimize redundant work and allow efficient threshold checking. Three sample calculations are presente
Calculation of orbital moments in solids
β Scribed by Barbara Szpunar; Vedene H. Smith Jr.
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 916 KB
- Volume
- 88
- Category
- Article
- ISSN
- 0022-4596
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Dipole moments of furan, pyrrole, pyridine, pyrimidind and pyridazine have been calculated by the CNDO/II approximate SCF molecular orbital method, with experimental or assumed molecular geometry. The absolute vsiues are in good agreement with experimental data.
It is suggested that the dipole moment of AIH (recently calculated) may be anomalous. due to an unusual degree of penetration of the aluminum outer shell by the hydrogen. It is shown that the sizes of the outer shells of Mg, Al, Tl, and Pb deviate from general trends. The dipole moments of the firs