A NEW-TYPE CUSP FOR THE SOMO AND 2ND-HOMO INTERCHANGING TRANSITION-STATE - A CASE FOUND FOR THE ADSORPTION PROCESS OF DIMETHYLZINC ONTO THESE4ZN4 CATION CLUSTER

Authors
NAKANO T TAKETSUGU T HIRANO T
Citation
T. Nakano et al., A NEW-TYPE CUSP FOR THE SOMO AND 2ND-HOMO INTERCHANGING TRANSITION-STATE - A CASE FOUND FOR THE ADSORPTION PROCESS OF DIMETHYLZINC ONTO THESE4ZN4 CATION CLUSTER, Journal of molecular structure. Theochem, 111, 1994, pp. 111-115
Citations number
8
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
111
Year of publication
1994
Pages
111 - 115
Database
ISI
SICI code
0166-1280(1994)111:<111:ANCFTS>2.0.ZU;2-U
Abstract
A new type of transition state showing ''cusp'' in the energy profile due to the interchange of the roles of SOMO and second-HOMO was encoun tered in the simulation of the photo-assisted organometailic vapor pha se epitaxy process. This cusp feature does not disappear even in the t wo-configuration SCF (TCSCF) energy profile. A Brillouin-type theorem for an open-shell system with a SOMO has been derived for the explanat ion.