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1989•The Journal of Chemical PhysicsRequires access

The potential energy surface of triplet H+3 : A representation in hyperspherical coordinates

Paul E. S. Wormer, Frank M. F. de Groot

Open publisher page 19 citations

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 H+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.

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What this paper is about

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+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.

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Available 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 H+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.

Key concepts: Representation (politics), Potential energy surface, Surface (topology), Maxima and minima, Potential energy, Symmetry (geometry), Physics, State (computer science)

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