ON THE EVALUATION OF NON-ADIABATIC COUPLING MATRIX-ELEMENTS FOR LARGE-SCALE CI WAVEFUNCTIONS

被引：104

作者：

SAXE, P

LENGSFIELD, BH

YARKONY, DR

机构：

[1] USA,BALLIST RES LABS,ABERDEEN PROVING GROUND,MD 21005

[2] JOHNS HOPKINS UNIV,BALTIMORE,MD 21218

来源：

CHEMICAL PHYSICS LETTERS | 1985年 / 113卷 / 02期

关键词：

D O I：

10.1016/0009-2614(85)80935-0

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：159 / 164

页数：6

共 54 条

[1] A THEORETICAL-STUDY OF THE REACTION OF MG(3S3P 3P) WITH H-2 [J].

ADAMS, N ;

BRECKENRIDGE, WH ;

SIMONS, J .

CHEMICAL PHYSICS, 1981, 56 (03) :327-335

[2] PNO-CI (PAIR NATURAL-ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .3. MOLECULES MGH2, ALH3, SIH4, PH3 (PLANAR AND PYRAMIDAL), H2S, HCL, AND AR ATOM [J].

AHLRICHS, R ;

KEIL, F ;

LISCHKA, H ;

KUTZELNIGG, W ;

STAEMMLER, V .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (01) :455-463

[3]

[Anonymous], 1971, ATOMIC ENERGY LEVELS

[4]

BACCHUSMONTABON.MC, 1984, J CHEM PHYS, V80, P425

[5] A TEST OF MULTICONFIGURATIONAL COUPLED-CLUSTER THEORY ON BE(S1)+H-2(X1-SIGMA-G+)-]BEH2(1A1) [J].

BANERJEE, A ;

SIMONS, J .

CHEMICAL PHYSICS, 1983, 81 (03) :297-302

[6] THE DISSOCIATION-ENERGY OF MGO [J].

BAUSCHLICHER, CW ;

LENGSFIELD, BH ;

LIU, B .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (08) :4084-4087

[7] LUMINESCENT REACTIVE COLLISIONS BETWEEN EXCITED CA ATOMS AND HCL, CL2 [J].

BRINKMANN, U ;

TELLE, H .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1977, 10 (01) :133-145

[8] GEOMETRY OF INTERSECTING POTENTIAL SURFACES [J].

CARRINGTON, T .

ACCOUNTS OF CHEMICAL RESEARCH, 1974, 7 (01) :20-25

[9] THEORETICAL 3-DIMENSIONAL POTENTIAL-ENERGY SURFACE FOR THE REACTION OF BE WITH HF [J].

CHAPMAN, S ;

DUPUIS, M ;

GREEN, S .

CHEMICAL PHYSICS, 1983, 78 (01) :93-105

[10]

Chapman S., PREPRINT

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