Observation and rovibrational analysis of the v(2) band of HCN-(HCl)-Cl-35
(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:
https://lup.lub.lu.se/record/151972
- author
- Wugt Larsen, René LU ; Hegelund, F and Nelander, Bengt LU
- organization
- publishing date
- 2005
- 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
- 2022-01-28 07:55:06
@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}},
}