AB-INITIO CALCULATIONS ON SOME SMALL RADICALS BY UNRESTRICTED HARTEE-FOCK METHOD

被引：16

作者：

BROWN, RD ^{[1
]}

WILLIAMS, GR ^{[1
]}

机构：

[1] MONASH UNIV,DEPT CHEM,CLAYTON 3168,VICTORIA,AUSTRALIA

来源：

CHEMICAL PHYSICS | 1974年 / 3卷 / 01期

关键词：

D O I：

10.1016/0301-0104(74)80073-X

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

页码：19 / 34

页数：16

共 52 条

[1] SINGLE DETERMINANT WAVE FUNCTIONS
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[2] AMOS AT, 1964, J CHEM PHYS, V41, P1773
[3] AMOS AT, 1961, MOL PHYS, V5, P91
[4] APPROXIMATE HARTREE-FOCK WAVEFUNCTIONS ONE-ELECTRON PROPERTIES AND ELECTRONIC STRUCTURE OF WATER MOLECULE
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CHAN, SI
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (05) : 2071 - +
[5] GROUND (2A1) AND FIRST EXCITED (2B1)PI)) STATES OF CH2+ AND BH2
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[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1971, 37 (03) : 423 - &
[6] CALCULATION OF ATOMIC HYPERFINE STRUCTURE CONSTANTS FROM PROJECTED UNRESTRICTED HARTREE-FOCK FUNCTIONS - CONSTANTS OF F19
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MOSER, CM
LEFEBVREBRION, H
[J]. PHYSICAL REVIEW, 1963, 130 (04): : 1441 - +
[7] APPLICATION OF AB-INITIO UHF METHOD TO CALCULATION OF POTENTIAL-ENERGY SURFACES FOR SMALL FREE-RADICALS
BROWN, RD
WILLIAMS, GR
[J]. MOLECULAR PHYSICS, 1973, 25 (03) : 673 - 694
[8] ELECTRONIC-STRUCTURE OF NF2 RADICAL
BROWN, RD
BURDEN, FR
HART, BT
WILLIAMS, GR
[J]. THEORETICA CHIMICA ACTA, 1973, 28 (04): : 339 - 353
[9] NON-EMPIRICAL MOLECULAR-ORBITAL CALCULATIONS BASED ON SLATER-TYPE ORBITALS - RESTRICTED USE OF GAUSSIAN EXPANSIONS
BROWN, RD
BURDEN, FR
WILLIAMS, GR
[J]. AUSTRALIAN JOURNAL OF CHEMISTRY, 1973, 26 (06) : 1151 - 1157
[10] ELECTRONIC STRUCTURE AND ELECTRONIC SPECTRUM OF NITROGEN DIOXIDE - STUDY BY NONEMPIRICAL SELF-CONSISTENT FIELD METHOD
BURNELLE, L
MAY, AM
GANGI, RA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (02) : 561 - &

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