EVEN-TEMPERED ATOMIC ORBITALS .6. OPTIMAL ORBITAL EXPONENTS AND OPTIMAL CONTRACTIONS OF GAUSSIAN PRIMITIVES FOR HYDROGEN, CARBON, AND OXYGEN IN MOLECULES

被引:119
作者
BARDO, RD
RUEDENBERG, K
机构
[1] IOWA STATE UNIV, DEPT CHEM, AMES, IA 50010 USA
[2] ATOM ENERGY COMM, AMES LAB, AMES, IA 50010 USA
关键词
D O I
10.1063/1.1681168
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:918 / 931
页数:14
相关论文
共 24 条
[1]   APPROXIMATE HARTREE-FOCK WAVEFUNCTIONS ONE-ELECTRON PROPERTIES AND ELECTRONIC STRUCTURE OF WATER MOLECULE [J].
AUNG, S ;
PITZER, RM ;
CHAN, SI .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (05) :2071-+
[2]  
Bardo R. D, 1973, THESIS IOWA STATE U
[3]   EVEN-TEMPERED ATOMIC ORBITALS .3. ECONOMIC DEPLOYMENT OF GAUSSIAN PRIMITIVES IN EXPANDING ATOMIC SCF ORBITALS [J].
BARDO, RD ;
RUEDENBERG, K .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (11) :5956-5965
[4]   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
[5]   EVEN-TEMPERED ATOMIC ORBITALS .7. THEORETICAL EQUILIBRIUM GEOMETRIES AND REACTION ENERGIES FOR CARBON SUBOXIDE AND OTHER MOLECULES CONTAINING CARBON, OXYGEN, AND HYDROGEN [J].
BARDO, RD ;
RUEDENBERG, K .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (03) :932-936
[6]   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-&
[7]  
COTTON FA, 1967, ADV INORGANIC CHEMIS
[8]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[10]   INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].
HARIHARA.PC ;
POPLE, JA .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222