EFFECTS OF ELECTRON CORRELATION ON ADIABATIC CORRECTION AND ON EQUILIBRIUM-CONSTANTS FOR ISOTOPIC EXCHANGE-REACTIONS

被引:14
作者
BARDO, RD
KLEINMAN, LI
RACZKOWSKI, AW
WOLFSBERG, M
机构
关键词
D O I
10.1063/1.436687
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:1106 / 1111
页数:6
相关论文
共 27 条
[1]   ADIABATIC CORRECTION FOR NONLINEAR TRIATOMIC-MOLECULES - TECHNIQUES AND CALCULATIONS [J].
BARDO, RD ;
WOLFSBERG, M .
JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (06) :2686-2695
[2]   EVEN-TEMPERED ATOMIC ORBITALS .6. OPTIMAL ORBITAL EXPONENTS AND OPTIMAL CONTRACTIONS OF GAUSSIAN PRIMITIVES FOR HYDROGEN, CARBON, AND OXYGEN IN MOLECULES [J].
BARDO, RD ;
RUEDENBERG, K .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (03) :918-931
[3]   EVEN-TEMPERED ATOMIC ORBITALS .4. ATOMIC ORBITAL BASES WITH PSEUDOSCALING CAPABILITY FOR MOLECULAR CALCULATIONS [J].
BARDO, RD ;
RUEDENBERG, K .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (11) :5966-5977
[4]  
BARDO RD, 1976, J PHYS CHEM, V80, P1064
[5]   NATURAL ORBITAL BASED ENERGY CALCULATION FOR HELIUM HYDRIDE AND LITHIUM HYDRIDE [J].
BENDER, CF ;
DAVIDSON, ER .
JOURNAL OF PHYSICAL CHEMISTRY, 1966, 70 (08) :2675-&
[6]   CALCULATION OF EQUILIBRIUM CONSTANTS FOR ISOTOPIC EXCHANGE REACTIONS [J].
BIGELEISEN, J ;
MAYER, MG .
JOURNAL OF CHEMICAL PHYSICS, 1947, 15 (05) :261-267
[7]   ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .6A. HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR GROUND STATES OF FIRST-ROW HYDRIDES AH [J].
CADE, PE ;
HUO, WM .
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) :614-&
[8]  
CADE PE, 1967, J CHEM PHYS, V47, P649, DOI 10.1063/1.1711939
[9]   LCAO-MO-SCF CALCULATIONS ON LIH USING GAUSSIAN BASIS SET [J].
CSIZMADIA, IG .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (05) :1849-+