Can all of the Fe2 experimental results be explained?

被引：22

作者：

Bauschlicher, CW ^{[1
]}

Ricca, A ^{[1
]}

机构：

[1] NASA, Ames Res Ctr, Eloret Corp, Moffett Field, CA 94035 USA

来源：

MOLECULAR PHYSICS | 2003年 / 101卷 / 1-2期

关键词：

D O I：

10.1080/00268970210162745

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：

Multireference configuration interaction (MRCI) and complete active space second-order perturbation theory (CASPT2) calculations are performed on Fe-2 and Fe-2(-). Although it is not possible to definitively identify the ground states of Fe-2 and Fe-2(-), the calculations suggest that the ground state of Fe-2(-) in (8)Sigma(u)(-) derived from 3d(13) 4sigma(g)(2)4sigma(u)(2) and that the states observed in photodetachment are the (9)Sigma(g)(-) and (7)Sigma(g)(-) states with a 3d(13)4sigma(g)(2)4sigma(u)(1) occupation, but that the ground state of Fe-2 is (7)Delta(u) (3d(14) 4sigma(g)(2)) and is not observed in the photodetachment spectra.

引用

页码：93 / 98

页数：6

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