ABINITIO CI INVESTIGATION OF THE ELECTRONIC-SPECTRUM OF BF2 .1. CALCULATION OF THE POTENTIAL SURFACES AND THE TRANSITION MOMENTS FOR THE VALENCE AND RYDBERG DOUBLET ELECTRONIC STATES

被引：13

作者：

PERIC, M ^{[1
]}

PEYERIMHOFF, SD ^{[1
]}

机构：

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

来源：

MOLECULAR PHYSICS | 1993年 / 78卷 / 04期

关键词：

D O I：

10.1080/00268979300100581

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：

Results of large-scale configuration interaction calculations of the potential surfaces for the doublet electronic states and of the corresponding transition moments in the BF2 radical are presented. All computations are carried out in the C2v point group. Special attention is paid to the study of interactions between valence and Rydberg states.

引用

页码：855 / 875

页数：21

共 21 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] APPLICABILITY OF MULTI-REFERENCE DOUBLE-EXCITATION CI (MRD-CI) METHOD TO CALCULATION OF ELECTRONIC WAVEFUNCTIONS AND COMPARISON WITH RELATED TECHNIQUES [J].

BUENKER, RJ ;

PEYERIMHOFF, SD ;

BUTSCHER, W .

MOLECULAR PHYSICS, 1978, 35 (03) :771-791

[4] VACUUM UV FLUORESCENCE EXCITATION SPECTROSCOPY OF BF3 IN THE RANGE 45-125 NM - OBSERVATION OF NEW ELECTRONIC-TRANSITIONS IN THE BF2 FREE-RADICAL [J].

CREASEY, JC ;

HATHERLY, PA ;

JONES, HM ;

LAMBERT, IR ;

TUCKETT, RP .

MOLECULAR PHYSICS, 1993, 78 (04) :837-854

[5] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[6]

DUNNING TH, 1977, METHODS ELECTRONIC S

[7] RADIATIVE LIFETIMES OF ULTRAVIOLET EMISSION SYSTEMS EXCITED IN BF3 CF4 AND SIF4 [J].

HESSER, JE ;

DRESSLER, K .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (09) :3443-&

[8]

KRISHNAMACHARI SLN, 1967, P INT C SPECTROSCOPY

[9] CONFIGURATION INTERACTION CALCULATIONS ON NITROGEN MOLECULE [J].

LANGHOFF, SR ;

DAVIDSON, ER .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (01) :61-72

[10] ELECTRON SPIN RESONANCE AND STRUCTURE OF BF2 RADICAL [J].

NELSON, W ;

GORDY, W .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (11) :4710-&

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