ELECTRONIC-STRUCTURE OF THE GROUP-V TETRAMERS (P4-BI4)

被引:63
作者
ZHANG, HX
BALASUBRAMANIAN, K
机构
[1] Department of Chemistry, Arizona State University, Tempe
关键词
D O I
10.1063/1.462979
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
Complete active space multiconfiguration self-consistent field (CAS-MCSCF) followed by multireference configuration interaction (MRCI) and relativistic configuration interaction (RCI) calculations, which included up to 2 million configurations, are carried out on the ground and excited states of P4-Bi4. WE computed the properties of the 1A1 ground state with tetrahedral geometry as well as five excited states of triplet, singlet, and quintet multiplicities of these clusters. The computed results were used to assign the negative photo-detachment spectra of Sb4- and Bi4- as well as the matrix isolated spectra of small Bi clusters. We found spin-orbit effects were quite large for Bi4. Our computations are consistent with the recent reassignment of the spectra of Bi4 observed by Bondybey and English to Bi3.
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页码:3437 / 3444
页数:8
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