THEORETICAL-ANALYSIS OF DOUBLE CHARGE-TRANSFER SPECTRA FOR TUNGSTEN HEXACARBONYL

被引：13

作者：

ANDREWS, SR

PARRY, DE

机构：

[1] Department of Chemistry, University College of Swansea, Swansea, SA2 8PP, Singleton Park

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 205卷 / 01期

关键词：

D O I：

10.1016/0009-2614(93)85174-M

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Theoretical predictions of the electronic energy levels of W(CO)62+, obtained with a semi-empirical modification of the multiple scattering MSXalpha molecular orbital method, are compared with the results of a previous experimental study of this ion with double charge transfer spectroscopy. Consistently good agreement permits the origins of the peak structure observed experimentally to be related to the molecular orbitals of W(CO)6. The results of MSXalpha calculations for the ground and excited states of the W(CO)6+ ion, required by the method, are also reported.

引用

页码：102 / 107

页数：6

共 19 条

[1] A COMBINED EXPERIMENTAL AND THEORETICAL INVESTIGATION OF C2H2(2+) ELECTRONIC-STATE ENERGIES [J].