SEMI-EMPIRICAL MOLECULAR-ORBITAL CALCULATIONS OF ANISOTROPIC H-1-C-13 AND F-19 HYPERFINE COUPLING-CONSTANTS IN HYDROCARBON AND FLUOROCARBON RADICALS

被引:8
作者
BARFIELD, M [1 ]
BABAQI, AS [1 ]
DODDRELL, DM [1 ]
GOTTLIEB, HPW [1 ]
机构
[1] GRIFFITH UNIV,SCH SCI,NATHAN,QLD 4111,AUSTRALIA
关键词
D O I
10.1080/00268978100100131
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
收藏
页码:153 / 164
页数:12
相关论文
共 52 条
[1]  
ATHERTON NM, 1973, ELECTRON SPIN RESONA
[2]   CALCULATIONS OF DEUTERIUM QUADRUPOLE COUPLING-CONSTANTS EMPLOYING SEMI-EMPIRICAL MOLECULAR-ORBITAL THEORY [J].
BARFIELD, M ;
GOTTLIEB, HPW ;
DODDRELL, DM .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (10) :4504-4515
[3]  
BARFIELD M, 1971, J CHEM PHYS, V55, P4682, DOI 10.1063/1.1676828
[4]   ANISOTROPY OF C-13 AND PROTON HYPERFINE COUPLING CONSTANTS IN ORGANIC RADICALS [J].
BARFIELD, M .
JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (10) :3836-&
[5]   MOLECULAR-ORBITAL THEORY OF GEOMETRY AND HYPERFINE COUPLING CONSTANTS OF FLUORINATED METHYL RADICALS [J].
BEVERIDGE, DL ;
DOBOSH, PA ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (10) :4802-+
[6]   INDO MOLECULAR ORBITAL STUDY OF HYPERFINE TENSORS - THEORY, METHODOLOGY, AND APPLICATIONS TO CH, CH3, AND RADICALOID DERIVATIVES OF MALONIC ACID [J].
BEVERIDGE, DL ;
MCIVER, JW .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (11) :4681-+
[7]   SPIN CONTAMINATION IN SPIN-UNRESTRICTED INDO MOLECULAR-ORBITAL WAVEFUNCTIONS [J].
BEVERIDGE, DL ;
DOBOSH, PA .
JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (12) :5532-+
[8]   Electron spin resonance study of the photolytic decomposition of CF3I in inert matrices between 4.2 degrees K and 35 degrees K [J].
Charles, S. W. ;
Fischer, P. H. H. ;
McDowell, C. A. .
CHEMICAL PHYSICS LETTERS, 1967, 1 (10) :451-454
[9]   CALCULATIONS OF ANISOTROPIC HYPERFINE COUPLING-CONSTANTS IN FREE-RADICALS [J].
CHUVYLKIN, ND ;
ZHIDOMIROV, GM .
JOURNAL OF MAGNETIC RESONANCE, 1973, 11 (03) :367-372
[10]   AB-INITIO UHF CALCULATIONS .6. ANISOTROPIC COUPLING CONSTANTS [J].
CLAXTON, TA ;
SMITH, NA .
TRANSACTIONS OF THE FARADAY SOCIETY, 1971, 67 (583) :1859-&