Diffusion Monte Carlo studies of isotope-substituted water trimers
We report the ground-state properties of several partially deuterated water trimers calculated with the rigid-body diffusion Monte Carlo method. Rotational constants are compared with recent experiments and good agreement is found. Tunneling splittings for the hydrogen flip in (HDO)3 are predicted....
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
1996
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