Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional-Reference-Cited by-同舟云学术

Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional

Published:2004-11-01 Issue:47 Volume:108 Page:10518-10526
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Su Julius T.¹,Xu Xin¹,Goddard William A.¹

Affiliation:

1. Materials and Process Simulation Center (139-74), Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp047502%2B

Reference57 articles.

1. Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles

2. Structure and Stability of Water Clusters (H2O)n, n = 8−20: An Ab Initio Investigation

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