Communication: THz absorption spectrum of the CO2-H2O complex: Observation and assignment of intermolecular van der Waals vibrations.
(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:
https://lup.lub.lu.se/record/4383729
- author
- Andersen, J ; Heimdal, Jimmy LU ; Mahler, D W ; Nelander, Bengt LU and Wugt Larsen, R
- organization
- publishing date
- 2014
- 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}}, }