ABINITIO INVESTIGATION OF THE VIBRONIC STRUCTURE IN THE C2H SPECTRUM - SPIN-ORBIT-SPLITTING OF THE VIBRONIC LEVELS .5.

被引：36

作者：

PERIC, M

REUTER, W

PEYERIMHOFF, SD

机构：

[1] Institut für Physikalische und Theoretische Chemie, Universität Bonn, D-5300 Bonn 1

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1991年 / 148卷 / 01期

关键词：

D O I：

10.1016/0022-2852(91)90047-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：

An ab initio study of the simultaneous vibronic and spin-orbit coupling in the X2Σ+-A2Π system of the ethynyl radical is reported. The value for the spin-orbit constant in the 2Π electronic state, calculated at its equilibrium geometry, is {reversed tilde equals}25 cm-1. The difficulties in calculating the spin-orbit splittings for the vibronic levels which are strongly shared between different potential energy surfaces is discussed. © 1991.

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页码：201 / 212

页数：12

相关论文

共 18 条

[1] INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION [J].

BUENKER, RJ ;

PEYERIMH.SD .

THEORETICA CHIMICA ACTA, 1974, 35 (01) :33-58

[2] ENERGY EXTRAPOLATION IN CI CALCULATIONS [J].

BUENKER, RJ ;

PEYERIMHOFF, SD .

THEORETICA CHIMICA ACTA, 1975, 39 (03) :217-228

[3]

BUENKER RJ, 1983, NEW HORIZONS QUANTUM, P183

[4] ROTATIONAL ANALYSIS OF THE A[-X SYSTEM OF C2H [J].

CURL, RF ;

CARRICK, PG ;

MERER, AJ .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (08) :3479-3486

[5]

HESS BA, 1981, THESIS BONN

[6] ORBITAL ANGULAR-MOMENTUM IN TRIATOMIC-MOLECULES .1. A GENERAL-METHOD FOR CALCULATING THE VIBRONIC ENERGY-LEVELS OF STATES THAT BECOME DEGENERATE IN THE LINEAR MOLECULE (THE RENNER-TELLER EFFECT) [J].

JUNGEN, C ;

MERER, AJ .

MOLECULAR PHYSICS, 1980, 40 (01) :1-23

[7] VIBRONIC BANDS OF THE CCH RADICAL OBSERVED BY INFRARED DIODE-LASER KINETIC SPECTROSCOPY [J].

KANAMORI, H ;

HIROTA, E .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (07) :3962-3969

[8]

MARIAN CM, 1981, THESIS BONN

[9] ABINITIO INVESTIGATION OF THE VIBRONIC STRUCTURE IN THE C2H SPECTRUM - CALCULATION OF VIBRONIC ENERGIES AND WAVE-FUNCTIONS FOR VARIOUS ISOTOPOMERS .4. [J].

PERIC, M ;

PEYERIMHOFF, SD ;

BUENKER, RJ .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1991, 148 (01) :180-200

[10] ABINITIO INVESTIGATION OF THE VIBRONIC STRUCTURE OF THE C2H SPECTRUM .3. CALCULATION OF VIBRONIC ENERGIES AND TRANSITION-PROBABILITIES IN THE X2-SIGMA+, A2-PI-SYSTEM [J].

PERIC, M ;

PEYERIMHOFF, SD ;

BUENKER, RJ .

MOLECULAR PHYSICS, 1990, 71 (04) :693-719