VIBRATIONALLY ASSISTED TUNNELLING (VAT) IN A 1,5 HYDROGEN SHIFT

被引:47
作者
DEWAR, MJS
MERZ, KM
STEWART, JJP
机构
关键词
D O I
10.1039/c39850000166
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:166 / 168
页数:3
相关论文
共 22 条
[1]   STRUCTURE AND TUNNELING DYNAMICS OF MALONALDEHYDE - A THEORETICAL-STUDY [J].
BICERANO, J ;
SCHAEFER, HF ;
MILLER, WH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (09) :2550-2553
[2]   GROUND-STATES OF MOLECULES .26. MINDO-3 CALCULATIONS FOR HYDROCARBONS [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1294-1301
[3]   GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1285-1293
[4]  
BINGHAM RC, 1972, J AM CHEM SOC, V95, P9107
[5]   GROUND-STATES OF MOLECULES .51. MNDO (MODIFIED NEGLECT OF DIATOMIC OVERLAP) CALCULATIONS OF KINETIC ISOTOPE EFFECTS [J].
BROWN, SB ;
DEWAR, MJS ;
FORD, GP ;
NELSON, DJ ;
RZEPA, HS .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (25) :7832-7836
[6]   THEORETICAL-ANALYSIS OF KINETIC ISOTOPE EFFECTS - THE SECONDARY DEUTERIUM EFFECTS IN THE ADDITION OF .CH3 TO ETHYLENE [J].
CANADELL, E ;
POBLET, JM ;
OLIVELLA, S .
JOURNAL OF PHYSICAL CHEMISTRY, 1983, 87 (03) :424-429
[8]   THERMAL DECARBOXYLATION OF BUT-3-ENOIC ACID - MINDO-3 CALCULATIONS OF ACTIVATION PARAMETERS AND PRIMARY KINETIC ISOTOPE EFFECTS [J].
DEWAR, MJS ;
FORD, GP .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) :8343-8344
[9]   GROUND-STATES OF MOLECULES .37. MINDO-3 CALCULATIONS OF MOLECULAR VIBRATION FREQUENCIES [J].
DEWAR, MJS ;
FORD, GP .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (06) :1685-1691
[10]   TUNNELING DYNAMICS OF CYCLOBUTADIENE [J].
DEWAR, MJS ;
MERZ, KM ;
STEWART, JJP .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (14) :4040-4041