Nuclear dynamics in the vicinity of a crossing seam: Vibrational spectrum of HD 2 revisited

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 X 3 systems. We report calculations of the vibrational spectra of HD 2 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