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

In English

Författare

  • René Wugt Larsen
  • F Hegelund
  • Bengt Nelander

Summary, in English

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.

Publiceringsår

2005

Språk

Engelska

Sidor

163-167

Publikation/Tidskrift/Serie

Chemical Physics

Volym

310

Issue

1-3

Dokumenttyp

Artikel i tidskrift

Förlag

Elsevier

Ämne

  • Atom and Molecular Physics and Optics

Status

Published

ISBN/ISSN/Övrigt

  • ISSN: 0301-0104