ABINITIO INVESTIGATION OF THE HARMONIC FORCE-FIELDS AND VIBRATIONAL FREQUENCIES OF ETHYLENE AND CIS-1,2-DIFLUOROETHYLENE AND TRANS-1,2-DIFLUOROETHYLENE

被引：25

作者：

BOCK, CW

GEORGE, P

TRACHTMAN, M

机构：

[1] UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19147

[2] WEIZMANN INST SCI,DEPT CHEM,REHOVOT 76100,ISRAEL

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1979年 / 76卷 / 1-3期

关键词：

D O I：

10.1016/0022-2852(79)90227-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The harmonic force fields of cis- and trans-1,2-difluoroethylene, along with ethylene it-self, are computed ab initio in a (7,3) basis set contracted to 〈5,3〉. Both the force constants and derived frequencies are compared to the experimental values. In the case of the trans isomer the near degeneracy between the lowest frequency in-plane and out-of-plane fundamentals predicted by Craig and Overend is confirmed. © 1979.

引用

页码：191 / 203

页数：13

共 64 条

[1] THE STRUCTURE OF ETHYLENE FROM INFRARED SPECTRA
ALLEN, HC
PLYLER, EK
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1958, 80 (11) : 2673 - 2677
[2] CALCULATION OF C=C AND C-F BOND LENGTHS IN CH2=CH2, CH2=CHF, CIS-CHF=CHF, AND CH2=CF2
BAK, B
KIERKEGA.C
PAPPAS, J
SKAARUP, S
[J]. ACTA CHEMICA SCANDINAVICA, 1973, 27 (01): : 363 - 364
[3] RELATIVE STABILITY OF 1,2-DIFLUOROETHYLENES
BINKLEY, JS
POPLE, JA
[J]. CHEMICAL PHYSICS LETTERS, 1977, 45 (02) : 197 - 200
[4] 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
[5] 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
[6] APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .6. DIMETHYLETHER - GENERAL VALENCE FORCE-FIELD SCALED ON EXPERIMENTAL FREQUENCIES, IR AND RAMAN INTENSITIES
BLOM, CE
ALTONA, C
OSKAM, A
[J]. MOLECULAR PHYSICS, 1977, 34 (02) : 557 - 571
[7] APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .4. FORCE CONSTANTS OF PROPENE SCALED ON EXPERIMENTAL FREQUENCIES
BLOM, CE
ALTONA, C
[J]. MOLECULAR PHYSICS, 1977, 33 (03) : 875 - 885
[8] APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .5. ETHENE - GENERAL VALENCE FORCE-FIELD SCALED ON HARMONIC AND ANHARMONIC DATA, IR AND RAMAN INTENSITIES
BLOM, CE
ALTONA, C
[J]. MOLECULAR PHYSICS, 1977, 34 (01) : 177 - 192
[9] 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
[10] ABINITIO STUDY OF DEPENDENCE OF MOLECULAR-GEOMETRY ON BASIS SET .1. ETHYLENE
BOCK, CW
GEORGE, P
MAINS, GJ
TRACHTMAN, M
[J]. JOURNAL OF MOLECULAR STRUCTURE, 1978, 49 (01) : 215 - 219

← 1 2 3 4 5 6 7 →