Potential energy surface of triplet H/sup +//sub 3/ : A representation in hyperspherical coordinates
Journal Article
·
· J. Chem. Phys.; (United States)
OSTI ID:6552657
A large number of full CI calculations has been performed in order to obtain an accurate representation of the potential energy surface of the molecular ion H/sup +//sub 3/ in its lowest triplet state. It is found that the surface is very flat, so that the molecule is very floppy and has a great likelihood of tunneling between the three symmetry-related minima. The potential is expanded in terms of elements of Wigner D matrices depending on hyperspherical angles. An extensive discussion of the Smith--Whitten hyperspherical coordinates, used in this work, is given.
- Research Organization:
- Institute of Theoretical Chemistry, University of Nijmegen, Toernooiveld, 6525 ED Nijmegen, The Netherlands
- OSTI ID:
- 6552657
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 90:4; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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