THE EMPIRICAL GENERAL HARMONIC FORCE-FIELD OF ETHANE

被引：97

作者：

DUNCAN, JL

KELLY, RA

NIVELLINI, GD

TULLINI, F

机构：

[1] CNEN,IST SPETTROSCOPIA MOLEC,BOLOGNA,ITALY

[2] UNIV BOLOGNA,IST CHIM FIS & SPETTROSCOPIA,I-40126 BOLOGNA,ITALY

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1983年 / 98卷 / 01期

关键词：

D O I：

10.1016/0022-2852(83)90205-9

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：

引用

页码：87 / 110

页数：24

共 28 条

[1] REPRESENTATIONS OF MOLECULAR FORCE-FIELDS - ETHANE - ABINITIO AND MODEL, HARMONIC AND ANHARMONIC [J].

BARTELL, LS ;

FITZWATER, S ;

HEHRE, WJ .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (11) :4750-4758

[2] 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

[3] INFRARED ROTATION-VIBRATION SPECTRA OF ETHANE - THE PERPENDICULAR BAND, V7, OF C2H6 [J].

COLE, ARH ;

CROSS, KJ ;

CUGLEY, JA ;

HEISE, HM .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1980, 83 (02) :233-244

[4] THE CALCULATION OF FORCE CONSTANTS AND NORMAL COORDINATES .5. CONSTRAINED FORCE FIELDS FOR A SERIES OF METHYL AND DIMETHYL COMPOUNDS OF 3-FOLD SYMMETRY [J].

DUNCAN, JL .

SPECTROCHIMICA ACTA, 1964, 20 (07) :1197-1221

[5] INFRARED SPECTROSCOPIC STUDIES OF PARTIALLY DEUTERATED ETHANES AND THE RO,RZ, AND RE STRUCTURES [J].

DUNCAN, JL ;

MCKEAN, DC ;

BRUCE, AJ .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1979, 74 (03) :361-374

[6] METHYL CYANIDE - SPECTROSCOPIC STUDIES OF ISOTOPICALLY SUBSTITUTED SPECIES, AND HARMONIC POTENTIAL FUNCTION [J].

DUNCAN, JL ;

MCKEAN, DC ;

TULLINI, F ;

NIVELLINI, GD ;

PEREZPENA, J .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1978, 69 (01) :123-140

[7] RESOLUTION OF THE EFFECTS OF A MAJOR FERMI RESONANCE IN THE UPSILON-7 CH STRETCHING FUNDAMENTALS OF CH3CD3 AND C2H6 [J].

DUNCAN, JL .

CHEMICAL PHYSICS LETTERS, 1982, 89 (05) :385-389

[8] THE HIGH-RESOLUTION INFRARED-SPECTRUM OF ETHANE-1,1,1-D3 ROVIBRATION STUDIES OF CH3CD3 AND (CH3CD3)-C13 [J].

DUNCAN, JL ;

HARPER, J ;

MORRISSON, AR ;

NIVELLINI, GD ;

TULLINI, F .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1981, 90 (01) :197-214

[9]

FOGARASI G, 1981, ACTA CHIM HUNG, V108, P55

[10]

FUJIO M, 1977, MEM FS KYUSHU U C, V10, P141

← 1 2 3 →