A METHOD FOR THE CALCULATION OF NORMAL-MODE VIBRATIONAL FREQUENCIES USING SYMMETRY COORDINATES - APPLICATION TO THE CALCULATION OF SECONDARY DEUTERIUM-ISOTOPE EFFECTS ON CARBOCATIONS

被引：15

作者：

HOUT, RF ^{[1
]}

LEVI, BA ^{[1
]}

HEHRE, WJ ^{[1
]}

机构：

[1] UNIV CALIF IRVINE, DEPT CHEM, IRVINE, CA 92717 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1983年 / 4卷 / 04期

关键词：

D O I：

10.1002/jcc.540040408

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

收藏

页码：499 / 505

页数：7

相关论文

共 13 条

[1] CALCULATION OF EQUILIBRIUM CONSTANTS FOR ISOTOPIC EXCHANGE REACTIONS
BIGELEISEN, J
MAYER, MG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1947, 15 (05) : 261 - 267
[2] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS
BINKLEY, JS
POPLE, JA
HEHRE, WJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) : 939 - 947
[3] DEFREES DJ, 1979, J AM CHEM SOC, V101, P5532, DOI 10.1021/ja00513a013
[4] CONFORMATIONAL DEPENDENCE OF SECONDARY BETA-DEUTERIUM ISOTOPE EFFECTS
DEFREES, DJ
HEHRE, WJ
SUNKO, DE
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (09) : 2323 - 2327
[5] DIRECT CALCULATION OF EQUILIBRIUM-CONSTANTS FOR ISOTOPIC EXCHANGE-REACTIONS BY ABINITIO MOLECULAR-ORBITAL THEORY
HOUT, RF
WOLFSBERG, M
HEHRE, WJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (09) : 3296 - 3298
[6] HOUT RF, UNPUB GAUSSIAN 83 QU
[7] A GENERAL METHOD OF OBTAINING MOLECULAR SYMMETRY COORDINATES
NIELSEN, JR
BERRYMAN, LH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1949, 17 (07) : 659 - 662
[8] POPLE JA, 1981, INT J QUANTUM CHEM, P269
[9] SHINER VJ, 1970, ACS MONOGR SER, V167, P90
[10] SIEHL HU, UNPUB