A new method for calculating the vibration-rotation-tunneling spectra of molecular clusters and its application to the water dimer

Authors

MAHİR ERTEKİN OCAK

DOI

10.3906/kim-1203-48

Abstract

A new method is developed for calculating the vibration-rotation-tunneling spectra of molecular clusters consisting of rigid monomers. The method is based on generation of optimized bases for each monomer. First, a sequential symmetry adaptation procedure is developed for relating the symmetries of monomer basis functions with the symmetries of the eigenstates of the cluster. Then this symmetry adaptation procedure is used in the generation of optimized bases and combining them for finding the eigenstates. Symmetry adaptation problems related to the generation of optimized bases are identified and solutions are suggested. The method is applied to the water dimer by using the SAPT-5st potential surface. The results are encouraging for application to bigger clusters.

Keywords

Molecular clusters, theoretical spectroscopy, sequential symmetry adaptation

First Page

66

Last Page

90

Recommended Citation

OCAK, MAHİR ERTEKİN (2013) "A new method for calculating the vibration-rotation-tunneling spectra of molecular clusters and its application to the water dimer," Turkish Journal of Chemistry: Vol. 37: No. 1, Article 5. https://doi.org/10.3906/kim-1203-48
Available at: https://journals.tubitak.gov.tr/chem/vol37/iss1/5