FORMULATION OF DIRECT CONFIGURATION INTERACTION METHOD FOR TRIPLET SPIN STATES - APPLICATIONS TO GLYOXAL

被引:48
作者
LUCCHESE, RR [1 ]
SCHAEFER, HF [1 ]
机构
[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
关键词
D O I
10.1063/1.435751
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
收藏
页码:769 / 774
页数:6
相关论文
共 29 条
[1]   ELECTRONIC SPLITTING BETWEEN 2B1 AND 2A1 STATES OF NH2 RADICAL [J].
BENDER, CF ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (10) :4798-&
[2]  
BENDER CF, J COMPUT PHYS
[4]   ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES [J].
DAVIDSON, ER .
JOURNAL OF COMPUTATIONAL PHYSICS, 1975, 17 (01) :87-94
[5]   MATRIX-ELEMENTS FOR SPIN-ADAPTED CONFIGURATIONS [J].
DAVIDSON, ER .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (01) :83-89
[6]  
DICKERSEN GHF, 1975, THEOR CHIM ACTA, V36, P249
[8]   ELECTRON CORRELATION EFFECTS ON EXCITATION-ENERGIES OF LOWEST TRIPLET-STATES OF GLYOXAL [J].
DYKSTRA, CE ;
LUCCHESE, RR ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (06) :2422-2427
[9]   NEW TECHNIQUE FOR DESCRIBING ELECTRONIC STATES OF ATOMS AND MOLECULES - VECTOR METHOD [J].
HAUSMAN, RF ;
BLOOM, SD ;
BENDER, CF .
CHEMICAL PHYSICS LETTERS, 1975, 32 (03) :483-488
[10]  
HAUSMAN RF, 1977, METHODS ELECTRONIC S, V3, P319