Rovibrational Hamiltonian for molecular complexes

Authors: Makarewicz, J.¹; Bauder, A.¹

Source: Molecular Physics, Volume 84, Number 5, 10 April 1995 , pp. 853-878(26)

Purchase options

The full text electronic article is available for purchase. You will be able to download the full text electronic article after payment.

$42.75 plus tax Refund Policy

More about this publication?

More like this?

In this: publication
By this: publisher
In this Subject: Nuclear Physics
By this author: Makarewicz, J. ; Bauder, A.

Content Key:

- Free

- New

- Open Access

- Subscribed

- Free Trial

Abstract:

A general form of the rovibrational Hamiltonian for molecular complexes composed of separate fragments has been derived. A method of rotating molecular axes has been developed to remove locally the main part of the Coriolis coupling on a given subspace of internal coordinates. An efficient and accurate computational method for the rovibrational states has been developed and applied to van der Waals complexes of pyridine with argon and krypton atoms. As a result, three-dimensional empirical potential energy surfaces have been fitted to the rotational transitions of these complexes. Their vibrational states have been predicted and analysed.

Document Type: Research article

DOI: 10.1080/00268979500100611

Affiliations: 1: Laboratorium für Physikalische Chemie, ETH-Zentrum, CH-8092, Zürich, Switzerland