SPIN-EXTENDED HARTREE-FOCK ABINITIO CALCULATIONS FOR SMALL RADICALS

被引：20

作者：

KLIMO, V

TINO, J

机构：

来源：

MOLECULAR PHYSICS | 1978年 / 35卷 / 06期

关键词：

D O I：

10.1080/00268977800101341

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：

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页码：1777 / 1783

页数：7

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共 16 条

[1] AB-INITIO MO LCAO UHF CALCULATIONS OF MAGNETIC HYPERFINE INTERACTIONS IN PI-RADICALS - ISOTROPIC AND ANISOTROPIC COUPLINGS OF-CH3,-NH3(+),-C2H5 AND-N2H4(+)
ALMLOF, J
LUND, A
THUOMAS, KA
[J]. CHEMICAL PHYSICS, 1975, 7 (03) : 465 - 472
[2] AB-INITIO UHF CALCULATIONS .8. SPIN CONTAMINATION IN CYANIDE RADICAL
CLAXTON, TA
WEINER, BLJ
GODFREY, MJ
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1972, 68 : 566 - &
[3] CLAXTON TA, 1976, COMMUNICATION
[4] IMPROVED QUANTUM THEORY OF MANY-ELECTRON SYSTEMS .3. GF METHOD
GODDARD, WA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (01) : 450 - &
[5] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I.
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) : 1293 - &
[6] SPIN-EXTENDED HARTREE-FOCK CALCULATION FOR HYDROCARBON PI-RADICALS
KLIMO, V
TINO, J
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1976, 10 (05) : 761 - 769
[7] SPIN-EXTENDED HARTREE-FOCK INDO CALCULATIONS
KLIMO, V
TINO, J
[J]. CHEMICAL PHYSICS LETTERS, 1977, 46 (03) : 481 - 484
[8] QUANTUM THEORY OF MANY-PARTICLE SYSTEMS .3. EXTENSION OF THE HARTREE-FOCK SCHEME TO INCLUDE DEGENERATE SYSTEMS AND CORRELATION EFFECTS
LOWDIN, PO
[J]. PHYSICAL REVIEW, 1955, 97 (06): : 1509 - 1520
[9] LOWDIN PO, 1959, ADV CHEM PHYS, V2, P207
[10] MECHANISMS OF SPIN TRANSMISSION - ISOTROPIC HYPERFINE INTERACTIONS
MARCELLUS, DH
DAVIDSON, ER
KWIRAM, AL
[J]. CHEMICAL PHYSICS LETTERS, 1975, 33 (03) : 522 - 527