Abstract
The extensive ab initio quantum chemical study of ten stationary point on the water dimer potential energy surface (PES) was discussed. The geometry optimizations were carried out using the CCSD(T) method in conjunction with the [TZ2P(f,d) + dif] basis set. The study showed that the optimized structures of (H2O)2 PES were quite similar to those obtained at the MP2 level with much smaller basis sets and the number of imaginary vibrational frequencies or hessian index of each stationary point was unchanged despite fairly significant geometrical differences for some of the optimized structures.
Recommended Citation
G. S. Tschumper et al., "Anchoring the Water Dimer Potential Energy Surface with Explicitly Correlated Computations and Focal Point Analyses," Journal of Chemical Physics, vol. 116, no. 2, pp. 690 - 701, American Institute of Physics, Jan 2002.
The definitive version is available at https://doi.org/10.1063/1.1408302
Department(s)
Chemistry
International Standard Serial Number (ISSN)
0021-9606
Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
© 2024 American Institute of Physics, All rights reserved.
Publication Date
08 Jan 2002
