碳化钼的永久电偶极矩。

Permanent electric dipole moment of molybdenum carbide.

作者信息

Wang Hailing, Virgo Wilton L, Chen Jinhai, Steimle Timothy C

机构信息

Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287-1604, USA.

出版信息

J Chem Phys. 2007 Sep 28;127(12):124302. doi: 10.1063/1.2778427.

DOI:10.1063/1.2778427

PMID:17902898

Abstract

High resolution optical spectroscopy has been used to study a molecular beam of molybdenum monocarbide (MoC). The Stark effect of the R(e)(0) and Q(fe)(1) branch features of the [18.6] (3)Pi(1)-X (3)Sigma(-)(0,0) band system of (98)MoC were analyzed to determine the permanent electric dipole moments mu(e) of 2.68(2) and 6.07(18) D for the [18.6] (3)Pi(1)(nu=0) and X (3)Sigma(-)(nu=0) states, respectively. The dipole moments are compared with the experimental value for ruthenium monocarbide [T. C. Steimle et al., J. Chem. Phys. 118, 2620 (2003)] and with theoretical predictions. A molecular orbital correlation diagram is used to interpret the observed and predicted trends of ground state mu(e) values for the 4d-metal monocarbides series.

摘要

高分辨率光学光谱已被用于研究一碳化钼（MoC）分子束。分析了（98）MoC的[18.6]（3）Π₁-X（3）Σ⁻（0,0）带系中R(e)(0)和Q(fe)(1)分支特征的斯塔克效应，以确定[18.6]（3）Π₁（ν=0）和X（3）Σ⁻（ν=0）态的永久电偶极矩μe分别为2.68(2)和6.07(18) D。将这些偶极矩与一碳化钌的实验值[T. C. Steimle等人，《化学物理杂志》118, 2620 (2003)]以及理论预测值进行了比较。使用分子轨道相关图来解释4d金属一碳化物系列基态μe值的观测和预测趋势。