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

关键词：

D O I：

暂无

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.

引用

页码：1181 / 1186

页数：6

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