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Observation and rovibrational analysis of the intermolecular HCl libration band v(4)(1) in OC-HCl. Modeling of the intermolecular potential energy surface

Wugt Larsen, René LU ; Hegelund, F and Nelander, Bengt LU (2004) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 108(9). p.1524-1530
Abstract
The high-resolution far-infrared spectrum of the intermolecular HC1 libration band v(4)(1) of the OC-H(35)C1 heterodimer is recorded in the gas phase by means of Fourier transform IR spectroscopy in a static multipass absorption cell at 137 K using a synchrotron radiation source. This is the first direct observation of an intermolecular vibration band of the OC-HC1 dimer in the gas phase. The rotational structure of the band has the typical appearance of a perpendicular band of a linear polyatomic molecule. The structure is analyzed to yield the band origin nu(0) = 201.20464(27) cm(-1) together with values for the upper state rotational constant, the upper state quartic and sextic centrifugal distortion constants, and the l-type doubling... (More)
The high-resolution far-infrared spectrum of the intermolecular HC1 libration band v(4)(1) of the OC-H(35)C1 heterodimer is recorded in the gas phase by means of Fourier transform IR spectroscopy in a static multipass absorption cell at 137 K using a synchrotron radiation source. This is the first direct observation of an intermolecular vibration band of the OC-HC1 dimer in the gas phase. The rotational structure of the band has the typical appearance of a perpendicular band of a linear polyatomic molecule. The structure is analyzed to yield the band origin nu(0) = 201.20464(27) cm(-1) together with values for the upper state rotational constant, the upper state quartic and sextic centrifugal distortion constants, and the l-type doubling constant. The determined values for the rotational constant and the centrifugal distortion constants are used to obtain a Morse potential for the stretching of the intermolecular distance. The results are compared to the results from quantum-chemical calculations. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
volume
108
issue
9
pages
1524 - 1530
publisher
The American Chemical Society
external identifiers
  • wos:000220021400009
  • scopus:1542275559
ISSN
1520-5215
DOI
10.1021/jp036935u
language
English
LU publication?
yes
id
bf2102bd-7af6-4dab-ae3a-c3ea7754295f (old id 139100)
date added to LUP
2007-07-03 14:07:34
date last changed
2017-01-01 06:49:45
@article{bf2102bd-7af6-4dab-ae3a-c3ea7754295f,
  abstract     = {The high-resolution far-infrared spectrum of the intermolecular HC1 libration band v(4)(1) of the OC-H(35)C1 heterodimer is recorded in the gas phase by means of Fourier transform IR spectroscopy in a static multipass absorption cell at 137 K using a synchrotron radiation source. This is the first direct observation of an intermolecular vibration band of the OC-HC1 dimer in the gas phase. The rotational structure of the band has the typical appearance of a perpendicular band of a linear polyatomic molecule. The structure is analyzed to yield the band origin nu(0) = 201.20464(27) cm(-1) together with values for the upper state rotational constant, the upper state quartic and sextic centrifugal distortion constants, and the l-type doubling constant. The determined values for the rotational constant and the centrifugal distortion constants are used to obtain a Morse potential for the stretching of the intermolecular distance. The results are compared to the results from quantum-chemical calculations.},
  author       = {Wugt Larsen, René and Hegelund, F and Nelander, Bengt},
  issn         = {1520-5215},
  language     = {eng},
  number       = {9},
  pages        = {1524--1530},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory},
  title        = {Observation and rovibrational analysis of the intermolecular HCl libration band v(4)(1) in OC-HCl. Modeling of the intermolecular potential energy surface},
  url          = {http://dx.doi.org/10.1021/jp036935u},
  volume       = {108},
  year         = {2004},
}