A comparison of experimental and calculated spectra of HNO3 in the near-infrared using Fourier transform infrared spectroscopy and vibrational perturbation theory

被引:32
作者
Feierabend, KJ
Havey, DK
Varner, ME
Stanton, JF
Vaida, V [1 ]
机构
[1] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA
[2] Univ Colorado, CIRES, Boulder, CO 80309 USA
[3] Univ Texas, Dept Chem & Biochem, Austin, TX 78712 USA
基金
美国国家科学基金会; 美国国家航空航天局;
关键词
D O I
10.1063/1.2180248
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
This work combines new laboratory studies of the near-infrared vibrational spectra of HNO3 with theoretical predictions of these spectra as a means to understand the properties of this molecule at energies well above the fundamental region. Trends in overtone and combination band energy levels and intensities are compiled and examined. The theoretical calculations are in excellent agreement with the observed frequencies and intensities of the transitions in this spectral region. The calculations also serve as a valuable aid for assigning many of the transitions. This work validates the ab initio generated potential energy surface for HNO3 by comparing vibrational perturbation theory calculations to experimental spectra focused on combination band and overtone absorptions.
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页数:6
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