## Abstract Following Kohn (reference 4), Schlosser and Marcus (reference 3), and Weare and Parr (reference 2), an energy functional is defined for a molecular problem which is stationary in the neighborhood of the exact solution and permits the use of trial functions that are discontinuous. The fu
Approximate molecular wave-functions for H2S, PH3, SiH4
β Scribed by D.B. Cook; P. Palmieri
- Book ID
- 107731292
- Publisher
- Elsevier Science
- Year
- 1969
- Tongue
- English
- Weight
- 357 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Excitation energies are calculated for the states arising from excitation of an outer-most valence electron of HzS, PH3 and S& by the use of the one-center expansion SCF MO and the improved virtual orbital approximations. The results are compared with experimental data.
## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
The insertion reactions of the titanium atom cation Ti F into HF, HCl, H O, H S, NH , PH , CH , and SiH have been studied by ab initio molecular orbital 2 2 3 3 4 4 theory. All these reactions involve the initial formation of an intermediate complex followed by a hydrogen migration process via a tr