Comparison of various approximations for the AB initio calculation of molecular electronic orbitals
β Scribed by V. I. Perevozchikov; L. A. Gribov
- Book ID
- 112363430
- Publisher
- Springer
- Year
- 1976
- Tongue
- English
- Weight
- 237 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0040-5760
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π 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
Scvcral cuamplrs UC presented IO show that esllmarcd thud-order MgUcr-Plcwt (hlP3) relative cncrgics obtained horn schcmcs which assume addwwty of corrclz~t~on and poluization function &ccts arc kcly lo pro&k lhc most rcbblc energy compznsons III cxcs whrrc full MP3 c&xdations wtlh polvizstlon bssls
Molecular orbital calculations are presented for the parent sulfine and some mono-and dihalogensubstituted sulfines, using ab initio and INDO methods. A partial geometry optimization was performed for nine different sulfines. Charge distributions, potential surfaces and dipole moments were calculate