An MO SW theory for molecules hd~ been dcvclopcd startmg from Slatcr's study of atonlac 4liclding constants USC of shielding "constants" which are frlrzctions of the nature of the shielded electron glvcs good total cncrgics for a number of atomic species. The good :isecment must mean negligible erro
Potential energy surfaces using semi-empirical SCF-MO methods
✍ Scribed by HenryS. Rzepa
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 143 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0263-7855
No coin nor oath required. For personal study only.
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## Abstract Quasi‐relativistic (QR) versions of the CNDO and Mulliken–Wolfsberg–Helmholz (MWH) semiempirical methods based on the SCF‐QR‐MO‐LCAO method given earlier are worked out. For the CNDO method only the basic formulas and matrix element expressions are given, while for the MWH one, the para