Correlations between tetrahedrally localized orbitals

被引:21
作者
Sinanoglu, Oktay [1 ]
Skutnik, Bolesh [1 ]
机构
[1] Yale Univ, Sterling Chem Lab, New Haven, CT 06511 USA
基金
美国国家科学基金会;
关键词
D O I
10.1016/0009-2614(68)80125-3
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
It is shown that correlations between neighboring tetrahedral orbitals contribute about twice as much to the valence shell correlation energies of neon and methane, as the correlations within the four doubly occupied ("bonds") tetrahedral pairs. "Non-bonded attractions" are thus not negligible but may be an important part of the correlation energies of saturated molecules.
引用
收藏
页码:699 / 702
页数:4
相关论文
共 31 条
[1]  
ALLEN LC, 1966, QUANTUM THEORY ATOMS, P49
[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]   CORRELATION ENERGY AND MOLECULAR PROPERTIES OF HYDROGEN FLUORIDE [J].
BENDER, CF ;
DAVIDSON, ER .
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) :360-&
[4]   CORRELATION ENERGY FOR ATOMIC SYSTEMS [J].
CLEMENTI, E .
JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (09) :2248-&
[5]  
DAVIDSON EA, IN PRESS
[7]   LOCALIZED ATOMIC AND MOLECULAR ORBITALS [J].
EDMISTON, C ;
RUEDENBERG, K .
REVIEWS OF MODERN PHYSICS, 1963, 35 (03) :457-&
[8]  
GRIMALDI F, 1965, J CHEM PHYS, V43, pS59
[9]  
HURLEY AC, 1960, REV MOD PHYS, V32, P335
[10]  
KAPEY E, 1966, J CHEM PHYS, V44, P956