Monomer Basis Representation Method For Calculating The Spectra Of Molecular Clusters II. Application To Water Dimer

2012/03/27 by Mahir E. Ocak, Ocak, Mahir E.
Chemistry · Physics and Astronomy · #Adsorption, diffusion, and thermodynamic properties of materials #Atomic and Molecular Clusters (physics.atm-clus) #Chemical Physics (physics.chem-ph) #Chemical Thermodynamics and Molecular Structure #FOS: Physical sciences #physics.atm-clus #physics.chem-ph

paper · pdf · doi:10.48550/arxiv.1203.5923

arxiv created 2012/03/27 · openalex publication_date 2012/03/27 · arxiv updated 2012/03/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

The Monomer Basis Representation (MBR) method developed in the first paper is applied to water dimer in order to illustrate its application and to show its validity. The calculations are done by using the SAPT-5st potential surface. Monomers are treated as rigid bodies. Radial coordinate is separated from the angular coordinates adiabatically. MBR method is used for solving the five dimensional angular problem. Then, the results of the angular calculations are fit to a Morse function to find the potential surface for the radial motion. The results show that the method works efficiently and accurately.

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