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Ab initio molecular orbital and density functional study of the C6H6⋅I2 complex in the ground and excited electronic states

✍ Scribed by A. M. Mebel; H. L. Lin; S. H. Lin

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 236 KB
Volume: 72
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)72:4<307::aid-qua13>3.0.co;2-e

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✦ Synopsis

The structure and energetics of the C H и I complex have been studied 6 6 2 1 1.55 eV difference between the vertical and adiabatic excitation energies of 4 AЈ and the dramatic geometry change in the CT state.

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