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

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[1] ARNOLD TH, J AM CHEM SOC
[2] GROUND-STATES OF MOLECULES .27. MINDO-3 CALCULATIONS FOR CHON SPECIES
BINGHAM, RC
DEWAR, MJS
LO, DH
[J]. 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
BINGHAM, RC
DEWAR, MJS
LO, DH
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) : 1307 - 1311
[4] GROUND-STATES OF MOLECULES .26. MINDO-3 CALCULATIONS FOR HYDROCARBONS
BINGHAM, RC
DEWAR, MJS
LO, DH
[J]. 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
BINGHAM, RC
DEWAR, MJS
LO, DH
[J]. 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
BLOM, CE
OTTO, LP
ALTONA, C
[J]. 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
BLOM, CE
ALTONA, C
[J]. 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
BLOM, CE
SLINGERLAND, PJ
ALTONA, C
[J]. 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
DEWAR, MJS
THIEL, W
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) : 4907 - 4917