Ro-vibrational spectroscopy of 2,5-norbornadiene between 400 and 850 cm-1

被引：2
作者：
Sams, Robert L. [1 ]
Blake, Thomas A. [1 ]
机构：
[1] Pacific Northwest Natl Lab, POB 999,Mail Stop K4-13, Richland, WA 99352 USA
来源：
JOURNAL OF MOLECULAR SPECTROSCOPY | 2020年 / 373卷
关键词：
Norbornadiene; High-resolution Fourier transform infrared spectroscopy; Ro-vibrational spectroscopic constants; Ground state combination differences; Ground state spectroscopic constants; CENTRIFUGAL-DISTORTION COEFFICIENTS; AB-INITIO; NORBORNADIENE; QUADRICYCLANE; ISOMERIZATION; NORBORNENE; STEREOSELECTIVITY; CYCLOADDITION; HYDROCARBONS; PERFORMANCE;
D O I：
10.1016/j.jms.2020.111354
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：
Rotationally-resolved infrared absorption spectra of the two lowest-energy fundamental bands for each of the three infrared active symmetry species of 2,5-norbornadiene (C-2v point group symmetry; asymmetry parameter kappa = -0.2203), nu(11) (a(1)), nu(12)(a(1)), nu(28)(b(1)), nu(29)(b(1)), nu(38)(b(2)), and nu(39)(b(2)), have been measured, assigned and fit to a semi-rigid rotor Hamiltonian to produce a set of spectroscopic constants for each band. The fit band centers are nu(11)(a(1)), c-type transitions, 728.852357(3) cm(-1); nu(12) (a(1)), c-type transitions, 417.31604(1) cm(-1); nu(28)(b(1)), a-type transitions, 656.719741(3) cm(-1); nu(29) (b(1)), a-type transitions, 500.31425(1) cm(-1); nu(38) (b(2)), b-type transitions, 800.82243(2) cm(-1); and nu(39)(b(2)), b-type transitions, 539.23110(6) cm(-1). Using ground state combination differences from the nu(11) and v(28) bands and previously published microwave data, an improved set of ground state spectroscopic constants was fit for the parent isotopologue of the molecule. (C) 2020 Published by Elsevier Inc.
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页数：8
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