Argon solid response upon Rydberg photoexcitation of the NO chromosphore: case of using ab initio potential energy surfaces and comparison to similar studied systems.

Molecular dynamics simulations of NO-doped Ar solid upon Rydberg photoexcitation of the impurity have been carried out taking into account angular dependent potential energy surfaces (PESs) in the ground and excited states. To go beyond isotropic potentials simulations, the effects of anisotropy of potentials on the structure, dynamics, and energetics are investigated by taking into account two cases, namely, the whole PESs and the isotropic parts. Results have been compared to those obtained in previous works for similar NO-doped rare gas systems.

An ab initio study of the Ar-NO(A 2Sigma+) intermolecular potential.

More complete molecular dynamics simulations of NO doped Ar solid upon photoexcitation of the impurity should include effects of angular variations of Ar-NO intermolecular potential. This is the main reason for presenting in this work an ab initio study of the Ar-NO(A (2)Sigma(+)) intermolecular potential. Ab initio calculations were carried out at the level of CASSCF-MRCI, with the aug-cc-pVTZ basis sets.

Ab initio study of KN.

The potential energy curves for the lowest (3)Sigma(-), (3)Pi, and (5)Sigma(-) states of the KN molecule have been calculated by the multireference singles and doubles configuration interaction method, including Davidson's corrections for quadruple excitations [MRCI(+Q)]. It is shown that the former two are bound, while the last one is repulsive. The electronic ground state of KN is predicted as (3)Sigma(-) state, although the term energy of the (3)Pi state is very small, 177.

Ab initio ground and excited state potential energy surfaces for NO-Kr complex and dynamics of Kr solids with NO impurity.

The intermolecular potentials for the NO(X 2Pi)-Kr and NO(A 2Sigma+)-Kr systems have been calculated using highly accurate ab initio calculations. The spin-restricted coupled cluster method for the ground 1 2A' state [NO(X 2Pi)-Kr] and the multireference singles and doubles configuration interaction method for the excited 2 2A' state [NO(A 2Sigma+)-Kr], respectively, were used. The potential energy surfaces (PESs) show two linear wells and one that is almost in the perpendicular position.