English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

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

MPS-Authors
/persons/resource/persons205840

Kollmar,  Herbert
Max Planck Institute for Medical Research, Max Planck Society;

Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available
Citation

Kollmar, H. (1971). Semi-empirical MO calculations of hydrocarbon radicals with the half electron method. Chemical Physics Letters, 8(6), 533-536. doi:10.1016/0009-2614(71)80085-4.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002D-7C16-5
Abstract
A derivation for the “half electron method” is given. The half electron method is equivalent to a closed shell calculation of a radical dimer linked by an 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 and equilibrium geometries, obtained with modified CNDO calculations within the half electron scheme, are presented for some hydrocarbon radicals.