Nuclear dynamics in the vicinity of a crossing seam: Vibrational spectrum of HD2 revisited

Abstract

So far, most studies of the geometric phase effect have presumed that the phase is path-independent; hence, one must supply another restriction concerning the boundary condition on the nuclear wave functions when dealing with nonsymmetric isotopomers of X3 systems. We report calculations of the vibrational spectra of HD2 using a recently proposed generalized Born-Oppenheimer (GBO) formalism. The calculations demonstrate that there are significant differences between the results calculated from the present GBO method and those based on the preceding presumption. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 83: 279-285, 2001