Fully coupled six-dimensional calculations of the water dimer vibration-rotation-tunneling states

Leforestier, Claude; Braly, Linda B.; Kun Liu; Elrod, Matthew J.; Saykally, Richard J.
May 1997
Journal of Chemical Physics;5/22/1997, Vol. 106 Issue 20, p8527
Academic Journal
Presents a novel and efficient pseudospectral method for performing fully coupled six-dimensional bound state dynamics calculations. Rotational effects; Lanczos-based iterative diagonalization scheme's production of energy levels in increasing energies; Circumvention of constructing the full matrix; Quantum Monte Carlo dynamic methods.


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