Semi-empirical MO calculations of hydrocarbon radicals with the half electron method

✍ Scribed by H. Kollmar

• Publisher: Elsevier Science
• Year: 1971
• Tongue: English
• Weight: 363 KB
• Volume: 8
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(71)80085-4

✦ Synopsis

A'derivation for the "half electron method" is given. The half electron method is equivalent to CL closed shell calculation of a rndical dimer linked by nn infinitely long bond with inclusion of the configuration interaction with the doubly excited degenerate state. The dissociation process of ethane into methyl radicals is discussed in some detail. Heats of atomization nnd equilibrium geometries_ obtained . . with modified CNDO calculations within the half electron scheme. are presented for some hydrocarbon rndicnls.