CALCULATION OF ELECTRON-SPIN-RESONANCE COUPLING-CONSTANTS BY MEANS OF THE UNRESTRICTED HARTREE-FOCK METHOD

被引：21

作者：

HAMEKA, HF ^{[1
]}

TURNER, AG ^{[1
]}

机构：

[1] USAF ACAD,FRANK J SEILER RES LAB,COLORADO SPRINGS,CO 80840

来源：

JOURNAL OF MAGNETIC RESONANCE | 1985年 / 64卷 / 01期

关键词：

D O I：

10.1016/0022-2364(85)90031-9

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

引用

页码：66 / 75

页数：10

共 14 条

[1]

AMOS AT, 1964, J CHEM PHYS, V41, P1773

[2] THEORETICAL-STUDY OF THE PROPERTIES OF METHYL RADICAL [J].

CHIPMAN, DM .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (06) :3112-3132

[3] ABINITIO CALCULATION OF SPIN-DENSITIES IN HYDROCARBON RADICALS [J].

CHIPMAN, DM .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (02) :761-768

[4]

CHIPMAN DM, 1983, J CHEM PHYS, V72, P4785

[5] ELECTRON SPIN RESONANCE STUDIES OF TRANSIENT ALKYL RADICALS [J].

FESSENDEN, RW ;

SCHULER, RH .

JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (09) :2147-&

[6] ELECTRON SPIN RESONANCE SPECTRA OF SOME ISOTOPICALLY SUBSTITUTED HYDROCARBON RADICALS [J].

FESSENDEN, RW .

JOURNAL OF PHYSICAL CHEMISTRY, 1967, 71 (01) :74-+

[7] NATURAL EXPANSION OF FIRST-ORDER DENSITY MATRIX FOR SPIN-PROJECTED SINGLE DETERMINANT [J].

HARRIMAN, JE .

JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (10) :2827-&

[8] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].

HEHRE, WJ ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+

[9]

LOWDIN PO, 1959, ADV CHEM PHYS, V2, P207

[10]

MARSHALL W, 1961, P PHYS SOC LOND, V70, P113

← 1 2 →