MOLECULAR-FORCE FIELD OF METHANOL

被引:6
作者
HASE, Y [1 ]
FORNERIS, R [1 ]
DASILVA, SC [1 ]
机构
[1] UNIV SAO PAULO,INST FIS,BR-01418 SAO PAULO,BRAZIL
关键词
NORMAL COORDINATE ANALYSIS; FORCE FIELD; METHANOL;
D O I
10.1080/00387019308011628
中图分类号
O433 [光谱学];
学科分类号
0703 ; 070302 ;
摘要
Normal coordinate analysis was carried out on the vapor phase Raman and i.r. spectral data of methanol and its deuterated species to determine a vibrational force field. Based on the results of calculations, the 25-parameter molecular force field was analyzed and compared with the earlier studies and the vibrational band assignments were discussed in terms of the vibrational mode mixings, particularly, in the wavenumber region below 1500 cm-1.
引用
收藏
页码:1497 / 1510
页数:14
相关论文
共 13 条
[1]  
[Anonymous], 1955, MOL VIBRATIONS
[2]   INFRA-RED CRYOGENIC STUDIES .4. ISOTOPICALLY SUSBTITUTED METHANOLS IN ARGON MATRICES [J].
BARNES, AJ ;
HALLAM, HE .
TRANSACTIONS OF THE FARADAY SOCIETY, 1970, 66 (572) :1920-&
[3]   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
[4]  
BRAKASPATHY R, 1985, J MOL STRUC-THEOCHEM, V133, P83
[5]  
DASILVA SC, IN PRESS AN ACAD BRA
[6]   The infra-red spectra of polyatomic molecules. Part II [J].
Dennison, DM .
REVIEWS OF MODERN PHYSICS, 1940, 12 (03) :0175-0214
[7]  
HASE Y, 1988, COMPUTER PROGRAMS NO
[8]   TORSION-VIBRATION-ROTATION INTERACTIONS IN METHANOL .I. MILLIMETER WAVE SPECTRUM [J].
LEES, RM ;
BAKER, JG .
JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (12) :5299-&
[9]   HARMONIC FORCE-FIELD OF METHANOL [J].
MALLINSON, PD .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1975, 58 (02) :194-200
[10]   INFRARED-SPECTRA OF DEUTERATED METHANOLS AND FORCE-FIELD [J].
MALLINSON, PD ;
MCKEAN, DC .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1974, A 30 (05) :1133-1145