The vibrational spectrum of H[sub 2]O[sup +, sub 2] radical cation: An illustration of symmetry

Hrusak, Jan; Iwata, Suehiro
March 1997
Journal of Chemical Physics;3/22/1997, Vol. 106 Issue 12, p4877
Academic Journal
Investigates the H[sub 2]O[sub 2][sup +] with ab initio MO methods using the single reference and multiconfiguration based wave functions. Effect of the choice of the reference wave function on the shape of the potential energy surfaces near the equilibrium geometry; Evaluation of the force constants for the asymmetrical vibrations.


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