THEORETICAL CALCULATION OF THE GEOMETRIES OF THE RADICAL IONS OF ETHYLENE AND THE FLUOROETHYLENES

被引:28
作者
MERRY, S
THOMSON, C
机构
关键词
D O I
10.1016/0009-2614(81)85176-7
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:373 / 376
页数:4
相关论文
共 14 条
[1]   AB-INITIO MO LCAO UHF CALCULATIONS OF STABILITY IN DIMERIC ETHYLENE RADICAL IONS [J].
ALMLOF, J ;
LUND, A ;
THUOMAS, KA .
CHEMICAL PHYSICS LETTERS, 1975, 32 (01) :190-192
[2]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947
[3]  
BINKLEY JS, 1974, MOL PHYS, V28, P1423, DOI 10.1080/00268977400102701
[4]  
BINKLEY JS, 1980, GAUSSIAN80 CARN MELL
[5]   EFFECTS OF ALPHA-HALOGEN SUBSTITUTION ON CONFIGURATION OF ALKYL RADICALS IN SOLUTION BY ELECTRON-SPIN RESONANCE [J].
CHEN, KS ;
KOCHI, JK .
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1974, 52 (20) :3529-3538
[6]  
DEFREES DJ, 1979, J AM CHEM SOC, V101, P4085, DOI 10.1021/ja00509a013
[7]   INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].
HARIHARA.PC ;
POPLE, JA .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222
[8]   ISOTROPIC AND ANISOTROPIC EPR-SPECTRA OF TETRAFLUOROETHYLENE RADICAL-ANION [J].
MCNEIL, RI ;
SHIOTANI, M ;
WILLIAMS, F ;
YIM, MB .
CHEMICAL PHYSICS LETTERS, 1977, 51 (03) :433-437
[9]   SELF-CONSISTENT ORBITALS FOR RADICALS [J].
POPLE, JA ;
NESBET, RK .
JOURNAL OF CHEMICAL PHYSICS, 1954, 22 (03) :571-572
[10]   APPROXIMATE SELF-CONSISTENT MOLECULAR-ORBITAL THEORY .5. INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP [J].
POPLE, JA ;
BEVERIDGE, DL ;
DOBOSH, PA .
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (06) :2026-+