ABINITIO EFFECTIVE VALENCE SHELL HAMILTONIAN CALCULATIONS OF LI-2 POTENTIAL CURVES

被引:22
作者
TAKADA, T [1 ]
SHEPPARD, MG [1 ]
FREED, KF [1 ]
机构
[1] UNIV CHICAGO,DEPT CHEM,CHICAGO,IL 60637
关键词
D O I
10.1063/1.445526
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:325 / 330
页数:6
相关论文
共 19 条
[1]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947
[2]  
FREED KF, 1977, MODERN THEORETICAL C, V1
[3]  
Huber K P., 1979, MOL SPECTRA MOL STRU
[4]   VALENCE TYPE VACANT ORBITALS FOR CONFIGURATION-INTERACTION CALCULATIONS [J].
IWATA, S .
CHEMICAL PHYSICS LETTERS, 1981, 83 (01) :134-138
[5]   NONCLASSICAL TERMS IN TRUE EFFECTIVE VALENCE SHELL HAMILTONIAN - 2ND QUANTIZED FORMALISM [J].
IWATA, S ;
FREED, KF .
JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (03) :1071-1088
[6]   ELECTRONIC-STRUCTURE AND SPECTRA OF THE X1SIGMA+G AND A1SIGMA+U STATES OF LI2 [J].
KONOWALOW, DD ;
OLSON, ML .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (01) :450-457
[7]   ABINITIO EFFECTIVE VALENCE HAMILTONIAN DESCRIPTION OF ELECTRON CORRELATION FOR THE NEUTRAL AND ION VALENCE STATES OF TRANSITION-METAL ATOMS [J].
LEE, YS ;
SUN, H ;
SHEPPARD, MG ;
FREED, KF .
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (03) :1472-1474
[8]   EXCITED-STATES OF LI-2(+) [J].
MULLER, W ;
JUNGEN, M .
CHEMICAL PHYSICS LETTERS, 1976, 40 (02) :199-204
[9]   ACCURATE POTENTIAL-ENERGY CURVES FOR 3-SIGMA+(U) AND B3-SIGMA+(G) STATES OF LI2 [J].
OLSON, ML ;
KONOWALOW, DD .
CHEMICAL PHYSICS, 1977, 21 (03) :393-399
[10]   LOWEST PI-1(G), PI-3(G), PI-1(U) AND PI-3(U) STATES OF LI-2 [J].
OLSON, ML ;
KONOWALOW, DD .
CHEMICAL PHYSICS, 1977, 22 (01) :29-39