H313CF的ν2、ν3、ν5和ν6谱带的同时振转分析

Simultaneous Rovibrational Analysis of the nu2, nu3, nu5, and nu6 Bands of H313CF.

作者信息

Papousek D, Winnewisser M, Klee S, Demaison J, Pracna P

机构信息

Zlicínská 18, Prague 6, 169 00, Czech Republic

出版信息

J Mol Spectrosc. 1998 Nov;192(1):220-227. doi: 10.1006/jmsp.1998.7680.

DOI:10.1006/jmsp.1998.7680

PMID:9770406

Abstract

A total of 6071 transition wavenumbers of the nu2, nu3, nu5, and nu6 fundamental bands of H313CF and 1689 frequencies of the rotational transitions in the v2 = 1, v3 = 1, v5 = 1, and v6 = 1 vibrational states have been fitted simultaneously by taking into account various Coriolis interactions, l-type interactions, and alpha-resonance terms between and within the vibrational states. The standard deviation of the fit using 75 parameters was final sigma = 7.63 x 10(-5) cm-1 for the infrared data and 0.150 MHz for the rotational data. The possibility of obtaining a quantitative fit of the very precise data of high-resolution Fourier transform and submillimeter-wave spectroscopy for a semirigid symmetric top molecule is discussed. Copyright 1998 Academic Press.

摘要

通过考虑振动态之间及内部的各种科里奥利相互作用、l 型相互作用和α共振项，对(H_{3}^{13}CF)的(ν_2)、(ν_3)、(ν_5)和(ν_6)基频带的总共6071个跃迁波数以及(v_2 = 1)、(v_3 = 1)、(v_5 = 1)和(v_6 = 1)振动态中的1689个转动跃迁频率进行了同时拟合。使用75个参数进行拟合的标准偏差，对于红外数据最终为(\sigma = 7.63×10^{-5} cm^{-1})，对于转动数据为(0.150 MHz)。讨论了对半刚性对称陀螺分子获得高分辨率傅里叶变换和亚毫米波光谱的非常精确数据进行定量拟合的可能性。版权所有1998年学术出版社。