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

Mahir E. OCAK

Article Details

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

Authors:

Mahir E. OCAK

Publisher:

TUBITAK

Journal:

Turkish Journal of Chemistry 2013 Vol.37 Issue 1, pp.66-90

Document Type:

Article

Publication Date:

12/2012

Document Language:

Turkish

Document ID (Org No.):

2000727488

Frequency:

Bimonthly

eISSN:

1303-6130

pISSN:

1300-0527

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.

 

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.

Article Details

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

Authors: Mahir E. OCAK

Publisher: TUBITAK

Journal: Turkish Journal of Chemistry 2013 Vol.37 Issue 1, pp.66-90

Document Type: Article

Publication Date: 12/2012

Document Language: Turkish

Document ID (Org No.): 2000727488

Frequency: Bimonthly

eISSN: 1303-6130

pISSN: 1300-0527

Issues

Authors:

Mahir E. OCAK

Publisher:

TUBITAK

Journal:

Turkish Journal of Chemistry 2013 Vol.37 Issue 1, pp.66-90

Document Type:

Article

Publication Date:

12/2012

Document Language:

Turkish

Document ID (Org No.):

2000727488

Frequency:

Bimonthly

eISSN:

1303-6130

pISSN:

1300-0527