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A simple semi-empirical procedure for determining the parameters in the MO LCAO method

✍ Scribed by O. A. Ponomarev

Book ID
112424559
Publisher
Springer
Year
1968
Tongue
English
Weight
327 KB
Volume
8
Category
Article
ISSN
1573-9228

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πŸ“œ SIMILAR VOLUMES

Semi-quantitative and semi-empirical ver
Semi-quantitative and semi-empirical versions in the quasi-relativistic SCF-MO-LCAO methods: Numerical calculations for (PtCl6)2βˆ’
✍ I. B. Bersuker; S. S. Budnikov; B. A. Leizerov πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 694 KB

## 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

A semi-empirical SCF LCAO MO study of th
A semi-empirical SCF LCAO MO study of the hindered internal rotation in formamide
✍ K.N. Shaw; L.W. Reeves πŸ“‚ Article πŸ“… 1971 πŸ› Elsevier Science 🌐 English βš– 529 KB

A molecular orbital calculation in the CNDO/Z approximation has been used to determine the possiiIe forms of the transition state for the hindered rotation in formamide, and geometrical optimisation is shown to be important in the determination of the theoretical energy barrier.