Ab initio molecular orbital calculations of the infrared spectrum of the hydroxylamine—ammonia complex
✍ Scribed by G.A. Yeo; T.A. Ford
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 560 KB
- Volume
- 178
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The static polarizabilities, or, of various xanthone analogues (1-19) were estimated by ab initio molecular orbital calculations using the coupled perturbed Hartree-Fock (CPHF) method. The influence of basis sets on the calculated values was examined in detail and the reliability of the ECP approach
configuration interaction calculation of the inversion barrier in ammonia. using an edended Slater-type basis set and including all singly and doubly excited configurations relative to the SCF confif;liration, indicates that as much as half the barrier may be due to correlation effects.
Two LCGO minimal basis (7/3/3) calculations are reported using best atom and scaled gaussian functions. The electron spectrum (ESCA) of the core and wlency shell orbit& is obtained, for the title compound norbornadiene. '.