ON THE ORDERING OF MODIFIED VIRTUAL ORBITALS IN DOUBLET STATE RADICALS

被引:7
作者
BIRD, S
CLAXTON, TA
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关键词
D O I
10.1063/1.447151
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 ;
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页码:3742 / 3747
页数:6
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[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]   ANALYSIS OF ELECTRON PAIR DISTRIBUTION FUNCTIONS IN MOLECULES [J].
COOPER, IL ;
POUNDER, CNM .
THEORETICA CHIMICA ACTA, 1978, 47 (01) :51-58
[4]   SIMPLE PROCEDURE FOR THE IMPROVEMENT OF CL CONVERGENCE IN MOLECULAR-SYSTEMS [J].
COOPER, IL ;
POUNDER, CNM .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (02) :957-960
[5]   A COMPARATIVE-STUDY OF THE CONVERGENCE CHARACTERISTICS OF MODIFIED VIRTUAL ORBITALS WITHIN AN ORBITALLY ORDERED CL EXPANSION [J].
COOPER, IL ;
POUNDER, CNM .
JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (10) :5045-5052
[6]   CALCULATION OF NATURAL ORBITALS AND WAVEFUNCTIONS BY PERTURBATION THEORY [J].
DAVIDSON, ER .
JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (07) :3169-&
[8]  
DUNNING TH, 1977, MODERN THEORETICAL C, V3, P23
[9]   AN APPROXIMATION TO FROZEN NATURAL ORBITALS THROUGH THE USE OF THE HARTREE-FOCK EXCHANGE POTENTIAL [J].
FELLER, D ;
DAVIDSON, ER .
JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (07) :3977-3979
[10]   GENERALIZATION OF THE DIRECT CONFIGURATION INTERACTION METHOD TO THE HARTREE-FOCK INTERACTING SPACE FOR DOUBLETS, QUARTETS, AND OPEN-SHELL SINGLETS - APPLICATIONS TO NO2 AND NO2- [J].
HANDY, NC ;
GODDARD, JD ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (01) :426-435