Isobutane Infrared Bands: Partial Rotational Assignments, ab Initio Calculations, and Local Mode Analysis

被引：11

作者：

Bernath, Peter F. ^{[1
]}

Bittner, Dror M. ^{[1
]}

Sibert, Edwin L., III ^{[2
]}

机构：

[1] Old Dominion Univ, Dept Chem & Biochem, Norfolk, VA 23529 USA

[2] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2019年 / 123卷 / 29期

关键词：

VIBRATIONAL-SPECTRA; INTERNAL-ROTATION; RAMAN-SPECTRA; SPECTROSCOPY; FREQUENCIES; ABSORPTION; PROPANE; METHYL; BUTANE;

D O I：

10.1021/acs.jpca.9b03321

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：

High-resolution infrared spectra of the symmetric top isobutane CH(CH3)(3) were assigned with the help of ab initio calculations. The strong parallel band nu(5)(a(1)) with an origin at 1396.54741(76) cm(-1) and the nu(4)(a(1)) mode, the CH2 scissors, at 1478.20363(41) cm(-1) were rotationally analyzed. The bands in the C-H stretching region were assigned with the help of an anharmonic calculation and a local mode analysis.

引用

页码：6185 / 6193

页数：9

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