Ph. Acioli et al., Quantum Monte Carlo study of rovibrational states utilizing rotating wavefunctions: Application to H2O, J CHEM PHYS, 111(14), 1999, pp. 6311-6315
We applied the procedure developed by Prudente [Chem. Phys. Lett. 302, 249
(1999)] to compute the rovibrational energy levels of the water molecule. T
he procedure utilizes rotating wavefunctions as the trial basis in the corr
elation-function quantum Monte Carlo method. The procedure originally teste
d for a rotating harmonic oscillator and rotating Morse potential, has been
extended for triatomic systems, replacing the spherical harmonics by the W
igner functions. We computed the rovibrational levels of the water molecule
and compared the results with the experiment, and they are shown to be acc
urate. (C) 1999 American Institute of Physics. [S0021-9606(99)00238-X].