Digitale Medien
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
112 (2000), S. 2218-2226
ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
We demonstrate the Monte Carlo calculation of multidimensional tunnel splittings in the water trimer without the use of explicit nodal approximations. The calculations are made for the three-dimensional torsional model of the nonbonded hydrogen atom motions. We employ the projection operator imaginary time spectral evolution (POITSE) method, which requires specification of a set of projector operators. The permutation symmetry leading to exchange tunneling is incorporated into these projectors directly. We analyze the optimal choice of the real space vibrational coordinates with a comparative study of local vs nonlocal symmetry-adapted nuclear coordinates. Extraction of the lowest four sets of tunneling states yields good agreement with available discrete variable representation calculations. © 2000 American Institute of Physics.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.480788
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