A semiempirical method for the calculation of the Slater-Condon parameters
β Scribed by Neal F Lane; Chun C Lin
- Publisher
- Elsevier Science
- Year
- 1962
- Tongue
- English
- Weight
- 358 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0003-4916
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π SIMILAR VOLUMES
EEKHOFF-PA RAME TERS OF EXPLOSIVES 447 by a method similar to that used by Erdmann & Erdmann5 for the potassium salt, reacts smoothly with chlorosulphonic acid under the general conditions of Spryskov & Apar'eva6 to give a good yield of the required 2 : 4-dinitrobenzenesulphonyl chloride. The over-a
Various nitrogen clusters, N,, are selected for the present theoretical study. The number of nitrogen atoms chosen in this work varies from x = 8 to x = 32. PM3, which is known as one of the best semiempirical methods, is selected for the self-consistent molecular orbital calculations. The geometric