Title of article
Diffusion Monte Carlo studies of isotope-substituted water trimers
Author/Authors
Sorenson، نويسنده , , Jon M. and Gregory، نويسنده , , Jonathon K. and Clary، نويسنده , , David C.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1996
Pages
7
From page
680
To page
686
Abstract
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. New results are predicted for the experimentally unexamined mixed trimers.
Journal title
Chemical Physics Letters
Serial Year
1996
Journal title
Chemical Physics Letters
Record number
1771866
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