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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Ed. by Rademann, Klaus

12 Issues per year


IMPACT FACTOR 2016: 1.012

CiteScore 2016: 0.99

SCImago Journal Rank (SJR) 2016: 0.463
Source Normalized Impact per Paper (SNIP) 2016: 0.470

Online
ISSN
2196-7156
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Volume 219, Issue 8 (Aug 2005)

Issues

Attacking a Small Beast: Ar–CO, a Prototype for Intermolecular Forces

Martina Havenith / Gerhard W. Schwaab
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zpch.2005.219.8.1053

Abstract

The study of intermolecular forces has been of increasing interest in the past. New theoretical and experimental techniques have been developed which allow an improved understanding of these important interactions. We will give an introduction to the theoretical concepts of the description of intermolecular forces. We will tackle Ar–CO as prototype system of intermolecular forces which has been subject of intensive experimental and theoretical work in the past and has evolved to one of the most investigated intermolecular complexes. We will give here an overview over the numerous theoretical and experimental studies which have been published in the literature. A comparison between the most recent ab initio studies and the experimental work demonstrates a lack of sufficient agreement. We have carried out a semi-empirical fit of the potential energy surface to five of the seven known intermolecular modes. All modes could be reproduced within 0.4 cm using our new potential energy surface. The most significant deviation which was found in comparison to previous ab initio potentials was the appearance of a second local minimum in the potential energy surface. These results indicate a lack of a sufficient accurate theoretical description of intermolecular forces for this “little beast” which remains still a challenge for the future.

About the article

Received: 2005-04-15

Accepted: 2005-06-06

Published Online: 2009-09-25

Published in Print: 2005-08-01


Citation Information: Zeitschrift für Physikalische Chemie, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2005.219.8.1053.

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