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

Abstract

The 2-d1 and 3-d1 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, A0, B0, and C0 values of 0.7837254(5), 0.0442806(3), and 0.0419299(2) cm-1 were fitted to 2450 GSCDs. For the 3-d species, A0, B0, and C0 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 anharmonic wavenumbers and harmonic intensities have been computed and compared with experiment where possible.

Authors:
; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1168890
Report Number(s):
PNNL-SA-102173
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Molecular Spectroscopy, 303:26-35
Country of Publication:
United States
Language:
English

Citation Formats

Craig, Norman C., Chen, Yihui, van Besien, Herman, and Blake, Thomas A. Analysis of the rotational structure in the high-resolution infrared spectra of trans-hexatriene-2-d1 and -3-d1. United States: N. p., 2014. Web. doi:10.1016/j.jms.2014.07.001.
Craig, Norman C., Chen, Yihui, van Besien, Herman, & Blake, Thomas A. Analysis of the rotational structure in the high-resolution infrared spectra of trans-hexatriene-2-d1 and -3-d1. United States. doi:10.1016/j.jms.2014.07.001.
Craig, Norman C., Chen, Yihui, van Besien, Herman, and Blake, Thomas A. Mon . "Analysis of the rotational structure in the high-resolution infrared spectra of trans-hexatriene-2-d1 and -3-d1". United States. doi:10.1016/j.jms.2014.07.001.
@article{osti_1168890,
title = {Analysis of the rotational structure in the high-resolution infrared spectra of trans-hexatriene-2-d1 and -3-d1},
author = {Craig, Norman C. and Chen, Yihui and van Besien, Herman and Blake, Thomas A.},
abstractNote = {The 2-d1 and 3-d1 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, A0, B0, and C0 values of 0.7837254(5), 0.0442806(3), and 0.0419299(2) cm-1 were fitted to 2450 GSCDs. For the 3-d species, A0, B0, and C0 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 anharmonic wavenumbers and harmonic intensities have been computed and compared with experiment where possible.},
doi = {10.1016/j.jms.2014.07.001},
journal = {Journal of Molecular Spectroscopy, 303:26-35},
number = ,
volume = ,
place = {United States},
year = {Mon Sep 01 00:00:00 EDT 2014},
month = {Mon Sep 01 00:00:00 EDT 2014}
}