Nuclear motion wave function

Mead C A and Truhlar D G 1979 On the determination of Born-Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei J. Chem. Phys. 70 2284... 

C. A. Mead and D. G. Truhlar, /. Chem. Phys., 70, 2284 (1979). On the Determination of Born-Oppenheimer Nuclear Motion Wave Functions Including Complications Due to Conical Intersection and Identical Nuclei. 

H H2, we know that it is synunetric across the symmetry hne which extends radially outward from the origin at = 0 (i.e. to the right of the conical intersection). It is also symmetric across the two symmetry lines which extend radially outward from the origin at = 120°. The geometric phase alters the symmetry of the real electronic wave function for H3, so that it is also antisymmetric across the symmetry line which extends radially outward from the origin at = 7t (i.e. to the left of the conical intersection). By symmetry, it is also antisymmetric across the two symmetry lines which extend radially outward from the origin at = 60°. The antisynunetric behavior is a direct consequence of the wave function s double-valuedness. In order to satisfy Fermi statistics for aU nuclear geometries, the product of the nuclear motion wave function and nuclear spin wave function must also be double-valued and be antisynunetric across the synunetry hnes at (f) = 0, (f> = 120°, and = —120°. The product must also be synunetric across the symmetry lines at = tt, = 60°, and 4> = —60°. 

Bom-Oppenheimer Nuclear Motion Wave Functions Including Complications Due to Conical Intersection and Identical Nuclei. 

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