ABINITIO CALCULATION OF EQUILIBRIUM GEOMETRY AND HYPERFINE COUPLING-CONSTANTS OF THE CYCLOPENTANE CATION

被引:16
作者
HUANG, MB [1 ]
LUNELL, S [1 ]
LUND, A [1 ]
机构
[1] STUDSVIK SCI RES LAB,S-61182 NYKOPING,SWEDEN
关键词
D O I
10.1016/0009-2614(83)87524-1
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:201 / 205
页数:5
相关论文
共 22 条
[1]  
ALMLOF J, 1972, USIP7209 U STOCKH RE
[2]  
AMOS AT, 1964, J CHEM PHYS, V41, P1773
[3]  
BINKLEY JS, QCPE368
[4]  
BOS J, 1979, RADIOCHEM RADIOA LET, V39, P353
[5]   FURTHER STUDY OF THE BEH RADICAL BY UHF-TYPE AND CONFIGURATION-INTERACTION METHODS [J].
CLAXTON, TA ;
TINO, J ;
BURTONS, B ;
KLIMO, V .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1980, 76 :1655-1663
[6]   GAS-PHASE RADIOLYSIS OF CYCLOPENTANE - RELATIVE RATES OF H2--TRANSFER REACTIONS FROM VARIOUS HYDROCARBONS TO C3H6 [J].
DOEPKER, RD ;
AUSLOOS, P .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (05) :1951-&
[8]   OPTICAL STUDY OF ELECTRONS AND POSITIVE-IONS IN PULSE-IRRADIATED LIQUID 3-METHYLOCTANE AT LOW-TEMPERATURES [J].
GILLIS, HA ;
KLASSEN, NV ;
WOODS, RJ .
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1977, 55 (11) :2022-2029
[9]   MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .10. SYSTEMATIC STUDY OF GEOMETRIES AND ENERGIES OF AHN MOLECULES AND CATIONS [J].
LATHAN, WA ;
HEHRE, WJ ;
CURTISS, LA ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (24) :6377-+
[10]   ELECTRON-SPIN RESONANCE SINGLE-CRYSTAL STUDY OF THE SUCCINIMIDYL PI-ELECTRON RADICAL IN X-IRRADIATED SUCCINIMIDE AT 26-K [J].
LUND, A ;
SAMSKOG, PO ;
EBERSON, L ;
LUNELL, S .
JOURNAL OF PHYSICAL CHEMISTRY, 1982, 86 (13) :2458-2462