Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon, and argon

Javier Lopez Cacheiro1, Berta Fernandez1*, Domenico Marchesan2, Sonia Coriani2, Christof Hättig3, Antonio Rizzo4
1Department of Physical Chemistry, Faculty of Chemistry, University of Santiago de Compostela, e-15782 santiago de composa, Spain
2Dipartimento di Science Chimiche, Università degli Studi di Trieste, I-34127 Trieste, Italy
3Forschungszentrum Karlsruhe, Institute of Nanotechnology, D-76021 Karlsruhe, Germany
4Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Area della Ricerca, I-56124 Pisa, Italy

Mol. Phys. 102, 101-110 (2004).
(Received 10 December 2003; accepted 28 January 2004)

Using augmented polarized correlation consistent basis sets extended with midbond functions, we evaluate the ground state interaction potential and the induced electric dipole polarizabilities and first and second hyperpolarizabilities of the He-Ar, Ne-Ar and He-Ne van der Waals complexes. For the calculation of the potential we resort to the coupled cluster singles and doubles (CCSD) model corrected for triple excitations, CCSD(T), whereas properties are evaluated with CCSD response theory. As a check of the quality of the potential, the rovibrational spectrum and the gas second virial coefficients are evaluated. The rovibrational spectra improve previously available theoretical results, although the dissociation energies are probably still slightly underestimated. For the gas second virial coefficients the agreement with experiment is satisfactory. The frequency dependence of the interaction (hyper)polarizabilities is analysed and a comparison with previous results on the mixed dimers and the pure gases is made.

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