ANALYSIS OF VIBRATIONAL ABSORPTION INTENSITIES IN BENZENE AND METHYL BENZENES

被引：14

作者：

GALABOV, B ^{[1
]}

ILIEVA, S ^{[1
]}

GOUNEV, T ^{[1
]}

STEELE, D ^{[1
]}

机构：

[1] UNIV LONDON,ROYAL HOLLOWAY & BEDFORD NEW COLL,DEPT CHEM,EGHAM TW20 0EX,ENGLAND

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1992年 / 273卷

关键词：

D O I：

10.1016/0022-2860(92)87077-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Vibrational absorption intensities in the gas phase for toluene-d0, toluene-d8 and p-xyelene-d0 have been determined. An optimized set of dipole-moment derivatives associated with aromatic and methyl group vibrations have been determined using an appropriate double-mode refinement process from the experimental infrared intensity data for benzene-d0, toluene-d0 and toluene-d8. The signs of intensity parameters are determined by 4-31G ab initio MO calculations. The set of dipole derivatives is used in predicting the spectrum of p-xylene.

引用

页码：85 / 98

页数：14

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