Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

Communication: THz absorption spectrum of the CO2-H2O complex: Observation and assignment of intermolecular van der Waals vibrations.

Andersen, J ; Heimdal, Jimmy LU ; Mahler, D W ; Nelander, Bengt LU and Wugt Larsen, R (2014) In Journal of Chemical Physics 140(9).
Abstract
Terahertz absorption spectra have been recorded for the weakly bound CO2-H2O complex embedded in cryogenic neon matrices at 2.8 K. The three high-frequency van der Waals vibrational transitions associated with out-of-plane wagging, in-plane rocking, and torsional motion of the isotopic H2O subunit have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems' flat intermolecular potential energy surface. A (semi)-empirical value for the zero-point energy of 273 ± 15 cm(-1) from the class of intermolecular van der Waals vibrations is proposed and the combination with high-level quantum chemical calculations provides a value of 726 ± 15 cm(-1) for the dissociation energy D0.
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
Journal of Chemical Physics
volume
140
issue
9
article number
091103
publisher
American Institute of Physics (AIP)
external identifiers
  • pmid:24606346
  • wos:000334067400004
  • scopus:84896786278
  • pmid:24606346
ISSN
0021-9606
DOI
10.1063/1.4867901
language
English
LU publication?
yes
id
5ed591db-1eab-4110-b5ce-c60f753bab1d (old id 4383729)
date added to LUP
2016-04-01 09:47:34
date last changed
2022-04-19 19:34:42
@article{5ed591db-1eab-4110-b5ce-c60f753bab1d,
  abstract     = {{Terahertz absorption spectra have been recorded for the weakly bound CO2-H2O complex embedded in cryogenic neon matrices at 2.8 K. The three high-frequency van der Waals vibrational transitions associated with out-of-plane wagging, in-plane rocking, and torsional motion of the isotopic H2O subunit have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems' flat intermolecular potential energy surface. A (semi)-empirical value for the zero-point energy of 273 ± 15 cm(-1) from the class of intermolecular van der Waals vibrations is proposed and the combination with high-level quantum chemical calculations provides a value of 726 ± 15 cm(-1) for the dissociation energy D0.}},
  author       = {{Andersen, J and Heimdal, Jimmy and Mahler, D W and Nelander, Bengt and Wugt Larsen, R}},
  issn         = {{0021-9606}},
  language     = {{eng}},
  number       = {{9}},
  publisher    = {{American Institute of Physics (AIP)}},
  series       = {{Journal of Chemical Physics}},
  title        = {{Communication: THz absorption spectrum of the CO2-H2O complex: Observation and assignment of intermolecular van der Waals vibrations.}},
  url          = {{https://lup.lub.lu.se/search/files/1246180/4407343.pdf}},
  doi          = {{10.1063/1.4867901}},
  volume       = {{140}},
  year         = {{2014}},
}