COMPUTATIONAL STUDY OF THE ELECTRONIC-STRUCTURE AND SPECTRA OF M(10)E(4)(12-DV-X-ALPHA METHOD() (M=CD, ZN E=S, SE) CLUSTERS BY THE SCC)

Authors
HAN JG LI JQ HE TJ LIU FC ZHANG YW
Citation
Jg. Han et al., COMPUTATIONAL STUDY OF THE ELECTRONIC-STRUCTURE AND SPECTRA OF M(10)E(4)(12-DV-X-ALPHA METHOD() (M=CD, ZN E=S, SE) CLUSTERS BY THE SCC), Journal of molecular structure. Theochem, 331(3), 1995, pp. 249-253
Citations number
14
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
331
Issue
3
Year of publication
1995
Pages
249 - 253
Database
ISI
SICI code
0166-1280(1995)331:3<249:CSOTEA>2.0.ZU;2-Q
Abstract
The electronic structure and spectra of M(10)E(4)(12+) (M = Cd, Zn; E = S, Se) clusters are calculated using the SCC-DV-X alpha method and w e find that the first optical absorption peak agrees with the experime ntal value. We discuss the influence of the orbital elements on the HO MO level and we discuss the stability and the electronegativity of the clusters.