DYNAMIC JAHN-TELLER EFFECT IN ELECTRONIC GROUND-STATE OF LI3 - ABINITIO CALCULATION OF BO HYPERSURFACE AND LOWEST VIBRONIC STATES OF LI3

被引：206

作者：

GERBER, WH

SCHUMACHER, E

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1978年 / 69卷 / 04期

关键词：

D O I：

10.1063/1.436746

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：

引用

页码：1692 / 1703

页数：12

共 40 条

[1] PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES [J].

AHLRICHS, R ;

LISCHKA, H ;

STAEMMLER, V ;

KUTZELNIGG, W .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) :1225-1234

[2]

AHLRICHS R, 1975, J CHEM PHYS, V63, P4685, DOI 10.1063/1.431254

[3] METHODS FOR EFFICIENT EVALUATION OF INTEGRALS FOR GAUSSIAN TYPE BASIS SETS [J].

AHLRICHS, R .

THEORETICA CHIMICA ACTA, 1974, 33 (02) :157-167

[4]

BAGUS PS, 1977, FARADAY DISCUSS, V62, P321

[5]

Born M, 1927, ANN PHYS-BERLIN, V84, P0457

[6]

Born M., 1951, NACHR AKAD WISS G MP, V6, P1

[7]

BORN M, 1951, FESTSCHRIFT GOETTING, V1

[8] APPLICATIONS OF DIATOMICS-IN-MOLECULES THEORY .2. PREDICTION OF A STABLE LI3 MOLECULE [J].

COMPANION, AL ;

STEIBLE, DJ ;

STARSHAK, AJ .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (08) :3637-+

[9]

Cross P. C, 1955, MOL VIBRATIONS

[10] AB-INITIO RESTRICTED HARTREE-FOCK AND CONFIGURATION INTERACTION CALCULATIONS FOR LI3 [J].

DAVIES, DW ;

DELCONDE, G .

CHEMICAL PHYSICS, 1976, 12 (01) :45-49

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