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Ground states of molecules. 53.MNDO calculations for molecules containing chlorine

✍ Scribed by Michael J. S. Dewar; Henry S. Rzepa


Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
693 KB
Volume
4
Category
Article
ISSN
0192-8651

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πŸ“œ SIMILAR VOLUMES


Ground states of molecules. 64.MNDO Calc
✍ Michael J. S. Dewar; Eamonn Healy πŸ“‚ Article πŸ“… 1983 πŸ› John Wiley and Sons 🌐 English βš– 442 KB

MNDO has been parametrized for bromine. Since d atomic orbitals (AOs) are not included, the calculations are restricted to Br'. Heats of formation, molecular geometries, ionization energies, and dipole moments are reproduced with useful accuracy.

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✍ Michael J. S. Dewar; Eamonn F. Healy; James J. P. Stewart πŸ“‚ Article πŸ“… 1984 πŸ› John Wiley and Sons 🌐 English βš– 284 KB

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✍ W. S. Verwoerd πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 502 KB

## Abstract A comparison is made of MNDO and MINDO/3 calculations for saturated silicon‐containing molecules, and with experimental values, for heats of formation, molecular geometries, charge distributions, and ionization potentials. Except for bond angles, it is found that with the published para

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✍ J.M. Cullen πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 743 KB

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