On the behavior of single-surface nuclear wavefunctions in the vicinity of the conical intersection for an X3 system

Abstract

The behavior of single-surface nuclear wavefunctions in the vicinity of the conical intersection at the equilateral triangle conformations of homonuclear triatomic systems is examined analytically by using spherical coordinates which are obtained from the usual D3h normal mode ones. They are described by a set of three quantum numbers and shown to approach zero at the conical intersection, irrespective of whether the so-called geometric phase effects are taken into consideration.