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

TL;DR

The paper demonstrates the application of the Monomer Basis Representation (MBR) method to compute the spectra of water dimer, showing its efficiency and accuracy using a specific potential surface and treating monomers as rigid bodies.

Contribution

It extends the MBR method to water dimer, illustrating its practical application and validating its effectiveness for molecular cluster spectra calculations.

Findings

The MBR method accurately computes water dimer spectra.

Radial and angular coordinates are effectively separated and solved.

Results align well with expected spectral data.

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.