Affiliation:
1. Department of Chemistry, University of Waterloo , Waterloo, Ontario N2L 3G1, Canada
Abstract
In this contribution, we employ a density matrix-based optimization procedure to obtain customized basis functions to describe chains of rotating water molecules in interaction regimes associated with different intermolecular distances. This procedure is shown to yield a very compact basis with a clear truncation criterion based on the population of the single particle basis functions. For the water trimer, we discuss the convergence behavior of several properties and show it to be superior when compared to an energy-based truncated basis. It is demonstrated that the optimized basis reduces the necessary number of basis functions by at least an order of magnitude. Finally, the optimization procedure is employed to study larger chains of up to ten water molecules. The formation of hydrogen bonds as well as its impact on the net polarization of the chain is discussed.
Funder
Natural Sciences and Engineering Research Council of Canada
Canada Research Chairs
Deutsche Forschungsgemeinschaft
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Cited by
3 articles.
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