AB-INITIO CALCULATION OF NONADIABATIC COUPLINGS USING MELD

被引：35

作者：

CASTILLO, JF

ERREA, LF

MACIAS, A

MENDEZ, L

RIERA, A

机构：

[1] UNIV AUTONOMA MADRID,DEPT QUIM,E-28049 MADRID,SPAIN

[2] CSIC,E-28006 MADRID,SPAIN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 103卷 / 06期

关键词：

D O I：

10.1063/1.469687

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：

We present a numerical differentiation technique for the calculation of directional derivatives of electronic wave functions evaluated using a multireference configuration interaction method. The technique has been implemented in the set of programs MELD, and its application is illustrated by calculations of nonadiabatic couplings for the ArH2+ quasimolecule. (C) 1995 American Institute of Physics.

引用

收藏

页码：2113 / 2116

页数：4

相关论文

共 32 条

[11] ABINITIO STUDIES OF COLLISIONS BETWEEN LI+ IONS [J].

COOPER, IL ;

DICKINSON, AS ;

SUR, SK ;

TA, CT .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1987, 20 (09) :2005-2023

[12] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .25. SUPPLEMENTARY FUNCTIONS FOR GAUSSIAN-BASIS SETS [J].

FRISCH, MJ ;

POPLE, JA ;

BINKLEY, JS .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07) :3265-3269

[13] CAPTURE CROSS-SECTIONS ON ADIABATIC VIBRONIC POTENTIAL CURVES - THE REACTION OF AR+(2PJ)+H2 [J].

GISLASON, EA ;

PARLANT, G .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (10) :6598-6606

[14]

HABITZ P, 1972, J CHEM PHYS, V57, P3899

[15] NON-ADIABATIC COUPLING MATRIX-ELEMENTS [PSI-ALPHA(DELTA-DELTA-Q)PSI-BETA] FOR LARGE CI WAVEFUNCTIONS [J].

HIRSCH, G ;

BRUNA, PJ ;

BUENKER, RJ ;

PEYERIMHOFF, SD .

CHEMICAL PHYSICS, 1980, 45 (03) :335-347

[16] ABINITIO INTERACTION POTENTIALS BETWEEN AN AR ATOM AND THE NH RADICAL IN THE STATES X-3-SIGMA-, A-1-DELTA AND B-1-SIGMA+ [J].

JANSEN, G ;

HESS, BA .

CHEMICAL PHYSICS LETTERS, 1992, 192 (01) :21-28

[17] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .20. BASIS SET FOR CORRELATED WAVE-FUNCTIONS [J].

KRISHNAN, R ;

BINKLEY, JS ;

SEEGER, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) :650-654

[18] ON THE EVALUATION OF NONADIABATIC COUPLING MATRIX-ELEMENTS USING SA-MCSCF/CL WAVE-FUNCTIONS AND ANALYTIC GRADIENT METHODS .1. [J].

LENGSFIELD, BH ;

SAXE, P ;

YARKONY, DR .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (10) :4549-4553

[19] EXPERIMENTAL AND THEORETICAL TOTAL STATE-SELECTED AND STATE-TO-STATE ABSOLUTE CROSS-SECTIONS .1. THE H-2+(X,V')+AR REACTION [J].

LIAO, CL ;

XU, R ;

FLESCH, GD ;

BAER, M ;

NG, CY .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (07) :4818-4831

[20] EXPERIMENTAL AND THEORETICAL TOTAL STATE-SELECTED AND STATE-TO-STATE ABSOLUTE CROSS-SECTIONS .2. THE AR+(2P3/2,1/2)+H-2 REACTION [J].

LIAO, CL ;

XU, R ;

NOURBAKHSH, S ;

FLESCH, GD ;

BAER, M ;

NG, CY .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (07) :4832-4844

← 1 2 3 4 →