MCSCF-CI CALCULATIONS OF THE CO+ ION

被引：43

作者：

LAVENDY, H ^{[1
]}

ROBBE, JM ^{[1
]}

FLAMENT, JP ^{[1
]}

机构：

[1] ECOLE POLYTECH,DCMR,MECAN REACT LAB,CNRS,URA 1307,F-91128 PALAISEAU,FRANCE

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 205卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(93)87151-R

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：

Multiconfiguration self-consistent field+configuration interaction wavefunctions were used to compute potential energy curves of the lowest doublet and quadruplet states of CO+. Spin-orbit splitting the three lowest 2PI states and dipole moment for the X 2SIGMA+, A 2PI and D2PI states have been determined. Transition moments for the A 2PI-X 2SIGMA+, D 2PI-X 2SIGMA+, (3)2 PI-X 2SIGMA+, D 2PI-A 2PI and B 2SIGMA+-A 2PI transitions have been calculated. Theoretical oscillator strengths for the D 2PI-X 2SIGMA+ and D 2PI-A 2PI transitions were calculated and the results show that these transitions could be observed.

引用

页码：456 / 460

页数：5

共 9 条

[1] AN ABINITIO INVESTIGATION OF N-2= CO+ [J].

BAKER, J ;

BUCKINGHAM, AD .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1987, 83 :1609-1614

[2] RECENT ADVANCES IN MULTIREFERENCE 2ND-ORDER PERTURBATION CI - THE CIPSI METHOD REVISITED [J].

CIMIRAGLIA, R ;

PERSICO, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1987, 8 (01) :39-47

[3] 2ND ORDER PERTURBATION CORRECTION TO CL ENERGIES BY USE OF DIAGRAMMATIC TECHNIQUES - AN IMPROVEMENT TO THE CIPSI ALGORITHM [J].

CIMIRAGLIA, R .

JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (04) :1746-1749

[4] THE C2-DELTA-R-A2-PI-I TRANSITION OF THE (CO+)-C-12 AND (CO+)-C-13 IONS - NEW ROTATIONAL ANALYSIS AND ISOTOPE EFFECT STUDIES [J].

COSSART, D ;

COSSARTMAGOS, C .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1990, 141 (01) :59-78

[5]

DUPUIS M, 1990, MOTECC MODERN TECHNI

[6] AB-INITIO POTENTIAL-ENERGY CURVES FOR THE CO+ION AND A STUDY OF THE PHOTOELECTRON-SPECTRA OF CO [J].

HONJOU, N ;

SASAKI, F .

MOLECULAR PHYSICS, 1979, 37 (05) :1593-1604

[7]

HUBER KP, 1978, MOL SPECTRA MOL STRU, V4

[8]

PRASAD CVV, 1988, J CHEM PHYS, V90, P3010

[9]

VANDUIJNEVELDT FB, 1971, IBM RJ945 RES REP

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