ABINITIO INVESTIGATION OF THE VIBRONIC STRUCTURE OF THE C2H SPECTRUM - COMPUTATION OF THE VIBRONICALLY AVERAGED VALUES FOR THE HYPERFINE COUPLING-CONSTANTS

被引：41

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)90194-F

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 vibronically averaged values for the hyperfine coupling constants in the X2Σ-A2Π system of the ethynyl radical are computed by means of the ab initio method calculations. The results point at the importance of taking into account the coupling of all three electronic states in question (12A′, 22A′, and 12A″) for a reliable explanation of the available experimental findings. The mean values of the hfcc's for K = 0 and 1 levels in 13C2H and 13C2D in the energy range up to 6000 cm-1 are predicted. © 1991.

引用

页码：70 / 85

页数：16

共 25 条

[1] SUBMILLIMETER WAVE SPECTRA OF THE C-13 MONOSUBSTITUTED FORMS OF CCH DETERMINATION OF THE SUBSTITUTION STRUCTURE [J].

BOGEY, M ;

DEMUYNCK, C ;

DESTOMBES, JL .

MOLECULAR PHYSICS, 1989, 66 (05) :955-960

[2]

BOGEY M, 1985, ASTRON ASTROPHYS, V144, pL15

[3] ESR STUDY OF ETHYNYL + VINYL FREE RADICALS [J].

COCHRAN, EL ;

ADRIAN, FJ ;

BOWERS, VA .

JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (01) :213-&

[4]

COMBES F, 1985, ASTRON ASTROPHYS, V147, pL25

[5] AN ABINITIO STUDY OF THE MAGNETIC HYPERFINE PROPERTIES OF F-2-(2-SIGMA-U+) [J].

FELLER, D .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (01) :579-589

[6] MAGNETIC HYPERFINE STRUCTURE IN DIATOMIC MOLECULES [J].

FROSCH, RA ;

FOLEY, HM .

PHYSICAL REVIEW, 1952, 88 (06) :1337-1349

[7] LABORATORY AND ASTRONOMICAL MEASUREMENT OF THE MILLIMETER WAVE SPECTRUM OF THE ETHYNYL RADICAL CCH [J].

GOTTLIEB, CA ;

GOTTLIEB, EW ;

THADDEUS, P .

ASTROPHYSICAL JOURNAL, 1983, 264 (02) :740-745

[8] C2H RADICAL - C-13 HYPERFINE INTERACTION AND OPTICAL-SPECTRUM [J].

GRAHAM, WRM ;

DISMUKE, KI ;

WELTNER, W .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (10) :3817-3823

[9] THE HYPERFINE COUPLING-CONSTANTS OF F-19(2)- - AN ABINITIO MRD-CI BASIS SET STUDY [J].

KARNA, SP ;

GREIN, F ;

ENGELS, B ;

PEYERIMHOFF, SD .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1989, 36 (03) :255-263

[10] MANY-BODY CALCULATIONS OF HYPERFINE CONSTANTS IN DIATOMIC-MOLECULES .1. THE GROUND-STATE OF (OH)-O-16 [J].

KRISTIANSEN, P ;

VESETH, L .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (05) :2711-2719

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