ABINITIO CALCULATION OF THE VIBRATIONAL FREQUENCIES AND INFRARED INTENSITIES OF ACETONITRILE MONOMER AND DIMER

被引:0
作者
MATHIEU, D [1 ]
DEFRANCESCHI, M [1 ]
LECAYON, G [1 ]
DELHALLE, J [1 ]
机构
[1] FAC UNIV NOTRE DAME PAIX, CHIM THEOR APPL LAB, B-5000 NAMUR, BELGIUM
来源
COMPTES RENDUS DE L ACADEMIE DES SCIENCES SERIE II | 1992年 / 315卷 / 10期
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中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
Changes in vibrational frequencies and intensities from an isolated acetonitrile to an antiparallel dimer arrangement are calculated at the RHF level using the 3-21 G basis. Results are in satisfactory agreement with experiment and are promising for theoretical studies of structure-property relationships in polymers.
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页码:1181 / 1186
页数:6
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