On the ground state of MnCO-

被引：9

作者：

Bauschlicher, CW

机构：

[1] STC-230-3, NASA Ames Research Center, California, 94035, Moffett Field

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 249卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(95)01380-6

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：

The ground state of MnCO- is predicted to be (II)-I-5, which is derived from a mixture of the 3d(6)4s(2) and 3d(5)4s(2)4p(1) occupations of Mn-. The (II)-I-7 state, which is derived from the 3d(5)4s(2)4p(1) occupation, is found to be only slightly higher in energy. On the basis of the calculations, the two MnCO states observed in photoelectron detachment experiment are assigned as (II)-I-4 and (II)-I-6. The computed geometries and vibrational frequencies are in reasonable agreement with experiment.

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页码：244 / 248

页数：5

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