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Observation and rovibrational analysis of the v(2) band of HCN-(HCl)-Cl-35

Wugt Larsen, René LU ; Hegelund, F and Nelander, Bengt LU (2005) In Chemical Physics 310(1-3). p.163-167
Abstract
The high-resolution infrared absorption spectrum of an equilibrium mixture of HCN and HCl in a static gas long-path absorption cell is recorded in the 2500 2900 cm(-1) spectral region at 205 K. The spectrum shows rovibrational structure which has the typical appearance of a parallel band of a linear molecule and is assigned to the intramolecular H-Cl stretching vibration band upsilon(2) of the linear HCN-(HCl)-Cl-35 heterodimer. The rovibrational analysis of the band yield a band origin upsilon(0) of 2779.0968(12) cm(-1) together with a value for the upper-state rotational constant B' of 0.067722(2) cm(-1). The observed red shift of 107 cm(-1) for the upsilon(2) band of HCN- (HCl)-Cl-35 relative to the H-Cl stretching vibration band of... (More)
The high-resolution infrared absorption spectrum of an equilibrium mixture of HCN and HCl in a static gas long-path absorption cell is recorded in the 2500 2900 cm(-1) spectral region at 205 K. The spectrum shows rovibrational structure which has the typical appearance of a parallel band of a linear molecule and is assigned to the intramolecular H-Cl stretching vibration band upsilon(2) of the linear HCN-(HCl)-Cl-35 heterodimer. The rovibrational analysis of the band yield a band origin upsilon(0) of 2779.0968(12) cm(-1) together with a value for the upper-state rotational constant B' of 0.067722(2) cm(-1). The observed red shift of 107 cm(-1) for the upsilon(2) band of HCN- (HCl)-Cl-35 relative to the H-Cl stretching vibration band of monomer (HCl)-Cl-35 is in excellent agreement with results from the MP2/ 6-311++G** level of theory. The value of the upper-state rotational constant shows that the intermolecular hydrogen bond shortens by 0.022 Angstrom upon intramolecular vibrational excitation of the upsilon(2) mode. (C) 2004 Elsevier B.V. All rights reserved. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics
volume
310
issue
1-3
pages
163 - 167
publisher
Elsevier
external identifiers
  • wos:000227421000019
  • scopus:13844254230
ISSN
0301-0104
DOI
10.1016/j.chemphys.2004.10.026
language
English
LU publication?
yes
id
4cb4153e-38ec-4b94-a290-2f9da7f8dab6 (old id 151972)
date added to LUP
2007-07-03 14:12:54
date last changed
2017-01-01 06:50:05
@article{4cb4153e-38ec-4b94-a290-2f9da7f8dab6,
  abstract     = {The high-resolution infrared absorption spectrum of an equilibrium mixture of HCN and HCl in a static gas long-path absorption cell is recorded in the 2500 2900 cm(-1) spectral region at 205 K. The spectrum shows rovibrational structure which has the typical appearance of a parallel band of a linear molecule and is assigned to the intramolecular H-Cl stretching vibration band upsilon(2) of the linear HCN-(HCl)-Cl-35 heterodimer. The rovibrational analysis of the band yield a band origin upsilon(0) of 2779.0968(12) cm(-1) together with a value for the upper-state rotational constant B' of 0.067722(2) cm(-1). The observed red shift of 107 cm(-1) for the upsilon(2) band of HCN- (HCl)-Cl-35 relative to the H-Cl stretching vibration band of monomer (HCl)-Cl-35 is in excellent agreement with results from the MP2/ 6-311++G** level of theory. The value of the upper-state rotational constant shows that the intermolecular hydrogen bond shortens by 0.022 Angstrom upon intramolecular vibrational excitation of the upsilon(2) mode. (C) 2004 Elsevier B.V. All rights reserved.},
  author       = {Wugt Larsen, René and Hegelund, F and Nelander, Bengt},
  issn         = {0301-0104},
  language     = {eng},
  number       = {1-3},
  pages        = {163--167},
  publisher    = {Elsevier},
  series       = {Chemical Physics},
  title        = {Observation and rovibrational analysis of the v(2) band of HCN-(HCl)-Cl-35},
  url          = {http://dx.doi.org/10.1016/j.chemphys.2004.10.026},
  volume       = {310},
  year         = {2005},
}