화학공학소재연구정보센터
Chemical Physics Letters, Vol.316, No.3-4, 248-256, 2000
On the behavior of single-surface nuclear wavefunctions in the vicinity of the conical intersection for an X-3 system
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 D-3h 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.