Advanced

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)
Please use this url to cite or link to this publication:
author
; and
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
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060), Max-laboratory (011012005)
id
4cb4153e-38ec-4b94-a290-2f9da7f8dab6 (old id 151972)
date added to LUP
2016-04-01 15:54:24
date last changed
2020-01-12 18:50:52
@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},
  doi          = {10.1016/j.chemphys.2004.10.026},
  volume       = {310},
  year         = {2005},
}