Spectroscopic properties, potential energy surfaces and interaction energies of RgClF (Rg = Kr and Xe) van der Waals complexes
Department of Spectroscopy, Indian Association for the Cultivation of Science,
Received: 14 February 2012
Published online: 23 May 2012
Spectroscopic properties, dissociation energies, potential energy surfaces (PES) and interaction energies of linear, anti-linear and T-shaped isomers of KrClF and XeClF van der Waals complexes have been studied in detail using MP2 and CCSD(T) methods in conjunction with correlation consistent triple-ζ and quadruple-ζ basis sets. A method has been developed to calculate the depth of the potential well and cubic anharmonic force constant of the complexes. In this method, the Lennard-Jones potential is used to describe the van der Waals complexes. Both potential method and supermolecular approach are applied to accurately calculate the depth of the potential well and dissociation energy and also to check the consistency of the calculated values. Well depths obtained from potential energy curves are in harmony with that calculated by potential method. Most of the spectroscopic properties and depth of the potential well for these complexes are reported for the first time. Three potential minima corresponding to linear, anti-linear and nearly asymmetric T-shaped isomers are found for RgClF complexes. Linear isomers are more stable than the T-shaped and anti-linear isomers.
Key words: Molecular Physics and Chemical Physics
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2012