Interaction of the beryllium cation with molecular hydrogen and deuterium

DG Artiukhin; J Kłos; EJ Bieske; AA Buchachenko

Journal article

Interaction of the beryllium cation with molecular hydrogen and deuterium

DG Artiukhin, J Kłos, EJ Bieske, AA Buchachenko

Journal of Physical Chemistry A | AMER CHEMICAL SOC | Published : 2014

DOI: 10.1021/jp504363d

Download PDF

Abstract

The structural and spectroscopic properties of the Be+-H 2 and Be+-D2 electrostatic complexes are investigated theoretically. A three-dimensional ground-state potential energy surface is generated ab initio at the CCSD(T) level and used for calculating the lower rovibrational energy levels variationally. The minimum of the potential energy surface corresponds to a well depth of 3168 cm-1, an intermolecular separation of 1.776 Å, with the bond of the H2 subunit being 0.027 Å longer than for the free molecule. Taking vibrational zero point energy into account, the complexes containing para H 2 and ortho D2 are predicted to have dissociation energies of 2678 and 2786 cm-1, respectively. The νHH..

View full abstract

University of Melbourne Researchers

Evan Bieske Author

Related Projects (2)

Lighting up the charged brigade: laser spectroscopy of protonated and metal-containing complexes

Increasingly, the design of new pharmaceuticals uses computer modeling to account for the shapes of molecules and how they interact with the..

Laser Spectroscopy of Functional Molecules

Frontier techniques of molecular laser spectroscopy and mass spectrometry will be developed and deployed to investigate the structure and fu..

Grants

Awarded by Australian Research Council

Funding Acknowledgements

This work was supported by Russian Foundation for Basic Research under project No. 14-03-00422 and the Australian Research Council's Discovery Project funding scheme (Project Number DP120100100). J.K. is grateful for the support from the U.S. National Science Foundation (Grant No. CHE-1213322 to M. H. Alexander).