ABINITIO INVESTIGATION OF THE VIBRONIC STRUCTURE OF THE C2H SPECTRUM - CALCULATION OF THE HYPERFINE COUPLING-CONSTANTS FOR THE 3 LOWEST-LYING ELECTRONIC STATES

被引：40

作者：

PERIC, M ^{[1
]}

ENGELS, B ^{[1
]}

PEYERIMHOFF, SD ^{[1
]}

机构：

[1] UNIV BELGRADE,FAC SCI,INST PHYS CHEM,YU-11001 BELGRADE,YUGOSLAVIA

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1991年 / 150卷 / 01期

关键词：

D O I：

10.1016/0022-2852(91)90193-E

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The hyperfine coupling constants (isotropic hfcc and four Cartesian components of the anisotropic tensor) are calculated for all three atoms of C2H in its three lowest-lying electronic states at various molecular geometries by means of the ab initio configuration interaction (MRD-CI) method. The off-diagonal electronic matrix elements involving the two species of the A′ symmetry are also computed. A diabatic transformation is performed leading to simple geometrical dependences of the hyperfine coupling constants. © 1991.

引用

页码：56 / 69

页数：14

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