Analysis of the rotational structure in the high-resolution infrared spectra of trans-hexatriene-2-d1 and-3-d1

被引：1
|
作者：
Craig, Norman C. [1 ]
Chen, Yihui [1 ]
van Besien, Herman [1 ]
Blake, Thomas A. [2 ]
机构：
[1] Oberlin Coll, Dept Chem & Biochem, Oberlin, OH 44074 USA
[2] Pacific Northwest Natl Lab, Div Phys Sci, Richland, WA 99352 USA
来源：
JOURNAL OF MOLECULAR SPECTROSCOPY | 2014年 / 303卷
基金：
美国国家科学基金会;
关键词：
trans-Hexatriene-2-d(1) and-3-d(1); High-resolution infrared; Vibration wavenumbers; Rotational analysis; Rotational constants; C-type bands; SEMIEXPERIMENTAL EQUILIBRIUM STRUCTURE; ELECTRON DELOCALIZATION; C-6; BACKBONE;
D O I：
10.1016/j.jms.2014.07.001
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
The 2-d(1) and 3-d(1) isotopologues of trans-hexatriene have been synthesized, and their high-resolution (0.0015 cm(-1)) IR spectra have been recorded. For each of the isotopologues the rotational structure in four C-type bands for out-of-plane vibrational modes has been analyzed, and the ground state combination differences (GSCDs) have been pooled. Ground state rotational constants have been fitted to the GSCDs. For the 2-d species, A(0), B-0, and C-0 values of 0.7837254(5), 0.0442806(3), and 0.0419299(2) cm(-1) were fitted to 2450 GSCDs. For the 3-d species, A(0), B-0, and C-0 values of 0.7952226(8), 0.0446149(7), and 0.0422661(4) cm(-1) were fitted to 2234 GSCDs. For the eleven out-of-plane modes of the two isotopologues, predictions of wavenumbers corrected for anharmonicity and harmonic intensities have been computed and compared with experiment where possible. (C) 2014 Elsevier Inc. All rights reserved.
引用
收藏
页码：26 / 35
页数：10
相关论文
共 50 条
12345