SEMI-EMPIRICAL CALCULATIONS OF MOLECULAR VIBRATIONAL FREQUENCIES - MNDO METHOD

被引：146
作者：
DEWAR, MJS
FORD, GP
MCKEE, ML
RZEPA, HS
THIEL, W
YAMAGUCHI, Y
机构：
来源：
JOURNAL OF MOLECULAR STRUCTURE | 1978年 / 43卷 / 01期
关键词：
D O I：
10.1016/0022-2860(78)85037-6
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：135 / 138
页数：4
相关论文
共 30 条
[1]  
ARNOLD TH, J AM CHEM SOC
[2]   GROUND-STATES OF MOLECULES .27. MINDO-3 CALCULATIONS FOR CHON SPECIES [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1302-1306
[3]   GROUND-STATES OF MOLECULES .28. MINDO-3 CALCULATIONS FOR COMPOUNDS CONTAINING CARBON, HYDROGEN, FLUORINE, AND CHLORINE [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1307-1311
[4]   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
[5]   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
[6]   APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .3. EQUILIBRIUM STRUCTURE OF WATER, METHANOL AND DIMETHYL ETHER, GENERAL VALENCE FORCE-FIELD OF WATER AND METHANOL SCALED ON EXPERIMENTAL FREQUENCIES [J].
BLOM, CE ;
OTTO, LP ;
ALTONA, C .
MOLECULAR PHYSICS, 1976, 32 (04) :1137-1149
[7]   APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .2. SCALE FACTOR METHOD FOR CALCULATION OF VIBRATIONAL FREQUENCIES FROM AB-INITIO FORCE CONSTANTS - ETHANE, PROPANE AND CYCLOPROPANE [J].
BLOM, CE ;
ALTONA, C .
MOLECULAR PHYSICS, 1976, 31 (05) :1377-1391
[8]   APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .1. EQUILIBRIUM STRUCTURE AND FORCE CONSTANTS OF HYDROCARBONS [J].
BLOM, CE ;
SLINGERLAND, PJ ;
ALTONA, C .
MOLECULAR PHYSICS, 1976, 31 (05) :1359-1376
[9]  
Dewar M. J. S., J AM CHEM SOC
[10]   GROUND-STATES OF MOLECULES .39. MNDO RESULTS FOR MOLECULES CONTAINING HYDROGEN, CARBON, NITROGEN, AND OXYGEN [J].
DEWAR, MJS ;
THIEL, W .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4907-4917
123