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

摘要

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+3in 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 symmetryhyphen;related minima. The potential is expanded in terms of elements of WignerDmatrices depending on hyperspherical angles. An extensive discussion of the Smithndash;Whitten hyperspherical coordinates, used in this work, is given.