The potential energy surface of triplet H3+: A representation in hyperspherical coordinates

P. E.S. Wormer; F. De Groot

doi:10.1063/1.455976

The potential energy surface of triplet H₃⁺: A representation in hyperspherical coordinates

P. E.S. Wormer^*, F. De Groot

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

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 H₃⁺ 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.

Original language	English
Pages (from-to)	2344-2356
Number of pages	13
Journal	The Journal of chemical physics
Volume	90
Issue number	4
DOIs	https://doi.org/10.1063/1.455976
Publication status	Published - 1989
Externally published	Yes

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abstract = "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 H3+ 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.",

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AB - 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 H3+ 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.

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ER -

The potential energy surface of triplet H₃⁺: A representation in hyperspherical coordinates

Abstract

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