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

Publiceringsår: 2005
Språk: Engelska
Sidor: 163-167
Publikation/Tidskrift/Serie: Chemical Physics
Volym: 310
Nummer: 1-3
Dokumenttyp: Artikel
Förlag: Elsevier B.V.


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.



  • Atom and Molecular Physics and Optics


  • ISSN: 0301-0104

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