Ab Initio Ground- and Excited-State Intermolecular Potential Energy Surfaces for the NO-Ne and NO-Ar van der Waals Complexes

作者：Cybulski Hubert^*; Fernandez Berta

来源：Journal of Physical Chemistry A, 2012, 116(27): 7319-7328.

DOI：10.1021/jp303573a

The ground- [NO(X-2 Pi)] and excited-state [NO(A(2)Sigma(+))] intermolecular potential energy surfaces (IPESs) of the NO-Ne and NO-Ar van der Waals complexes are evaluated using the RCCSD(T) spin-restricted coupled cluster method and d-aug-cc-pVQZ basis set extended with a set of 3s3p2d1f1g midbond functions. These bases are selected from the results of a systematic basis-set convergence study carried out for the NO(A(2)Sigma(+))-Ar state. We fit the interaction energies to analytic functions and compare the results to those previously available. The NO-Ar (NO-Ne) IPESs are characterized by absolute minima of -120 and -75 cm(-1) (-58 and -5 cm(-1)) at the ground and first excited state, respectively, located close to the T-shaped geometries for the ground states and at linear dispositions in the case of the excited states. The potentials are further used in the evaluation of the rovibrational spectra of the complexes, and the results are compared to those available in the literature.

• 出版日期2012-7-12