CALCULATION OF NATURAL ORBITALS BY PERTURBATION-THEORY

被引:59
作者
HAY, PJ [1 ]
机构
[1] BATTELLE MEM INST,COLUMBUS,OH 43201
关键词
D O I
10.1063/1.1680359
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:2468 / 2476
页数:9
相关论文
共 30 条
[1]  
ALBAT R, 1972, Z NATURFORSCH PT A, VA 27, P545
[2]   NATURAL ORBITAL BASED ENERGY CALCULATION FOR HELIUM HYDRIDE AND LITHIUM HYDRIDE [J].
BENDER, CF ;
DAVIDSON, ER .
JOURNAL OF PHYSICAL CHEMISTRY, 1966, 70 (08) :2675-&
[3]   THEORETICAL CALCULATION OF POTENTIAL CURVES OF BE2 MOLECULE [J].
BENDER, CF ;
DAVIDSON, ER .
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (12) :4972-&
[4]  
DAS G, 1971, ADV QUANTUM CHEM, V5, P261
[5]  
Davidson E. R., 1972, ADV QUANTUM CHEM, V6, P235
[6]  
DAVIDSON ER, 1972, ADV QUANTUM CHEM, V6, P262
[7]   LIH POTENTIAL CURVES AND WAVEFUNCTIONS FOR X1SIGMA+, A1SIGMA+, B1PI,3SIGMA+, AND 3PI [J].
DOCKEN, KK ;
HINZE, J .
JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (11) :4928-&
[8]   MANY-BODY GREENS FUNCTIONS FOR FINITE, NONUNIFORM SYSTEMS - APPLICATIONS TO CLOSED SHELL ATOMS [J].
DOLL, JD ;
REINHARD.WP .
JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (03) :1169-&
[10]   PSEUDONATURAL ORBITALS AS A BASIS FOR SUPERPOSITION OF CONFIGURATIONS .I. HE2+ [J].
EDMISTON, C ;
KRAUSS, M .
JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (05) :1833-&