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Ab initio study of the water-formaldehyde complex
Authors:
- Tae-Kyu Ha,
- Jan Makarewicz,
- A. Bauder
Abstract
High-level ab initio calculations have been carried out for the water-formaldehyde complex. It was found from complete geometry optimization that the complex exhibits two equivalent equilibrium structures. In addition, a structure with a linear hydrogen bond has been located as a shallow local minimum on the potential energy surface. Low-frequency large-amplitude motions of the complex have been studied. The rotational energy levels have been predicted for the vibrational ground state. © 1993 American Chemical Society.
- Record ID
- UAM17ff361ff0ad42d3ada829beedebcfcb
- Author
- Journal series
- Journal of Physical Chemistry, ISSN 0022-3654
- Issue year
- 1993
- Vol
- 97
- Pages
- 11415-11419
- ASJC Classification
- ;
- DOI
- DOI:10.1021/j100146a013 Opening in a new tab
- Language
- (en) English
- Score (nominal)
- 0
- Score source
- journalList
- Publication indicators
- = 24; : 1999 = 2.481
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- Uniform Resource Identifier
- https://researchportal.amu.edu.pl/info/article/UAM17ff361ff0ad42d3ada829beedebcfcb/
- URN
urn:amu-prod:UAM17ff361ff0ad42d3ada829beedebcfcb
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or PerishOpening in a new tab system.