Theoretical Modeling of Sr() He ( = 0, 1, 2) van der Waals Systems Including Spin-Orbit Coupling.

Using an ab initio methodology that incorporates pseudopotential technique in conjunction with pair potential approaches, core polarization potentials (CPP), large basis sets of Gaussian type, and full configuration interaction calculations, we investigate interaction of neutral and charged Sr( = 0,1,2) with helium atom. In this context, the core-core interaction of Sr-He is included using an accurately performed potential for the ground state at CCSD(T) level of calculation. Also, the potential energy curves and permanent and transition dipole moments of the ground state and numerous excited states have been performed respectively for SrHe and SrHe systems.

Pairwise Model Potential and DFT Study of Clusters ( = 1-20): The Structural, Electronic, and Thermodynamic Properties.

The structural properties, relative stabilities, electronic, and thermodynamic properties, of ( = 1-20) clusters have been studied based on a pairwise model and density functional theory () methods. In the pairwise method, the potential energy surface considered interactions between , - , and many-body term. For the calculations, the 3 functional combined with the 6-311 + + (2,2) basis sets has been employed.

Potential Energy Surface and Bound States of Ne-Li(Σ) van der Waals Complex Based on Ab Initio Calculations.

Theoretical studies of the potential energy surface and vibrational bound states calculations were performed for the ground state of the Ne-Li(Σ) van der Waals (vdW) complex. The intermolecular interactions were investigated by using an accurate monoconfigurational RCCSD() method and large basis sets (aug-cc-pVnZ, = T, Q, 5), extrapolated to the complete basis set (CBS) limit. In turn, the obtained raw data from RCCSD(T)/CBS(Q5) calculations were numerically interpolated using the Morse + vdW model and the Reproducing Kernel Hilbert Space (RKHS) polynomial method to generate analytic expressions for the 2D-PES.

Structural, Spectroscopic, and Dynamic Properties of Li2+(X2∑g+) in Interaction with Krypton Atom.

We report a computational study of the potential energy surface (PES) and vibrational bound states for the ground electronic state of Li2+Kr. The PES was calculated in Jacobi coordinates at the Restricted Coupled Cluster method RCCSD(T) level of calculation and using aug-cc-pVnZ ( = 4 and 5) basis sets. Afterward, this PES is extrapolated to the complete basis set (CBS) limit for correction.

Spectroscopic Properties of the Alkali-Krypton Diatomic M-Kr (M = Rb, Cs, and Fr) van der Waals Systems Including the Spin-Orbit Coupling.

Using an ab initio approach based on pseudopotential technique, pair potential approach, core polarization potentials, and large Gaussian basis sets, we investigate interaction of heavy alkali-krypton diatomic M-Kr (M = Rb, Cs, and Fr) van der Waals dimers. In this context, the core-core interactions for M-Kr (M = Rb, Cs, and Fr) are calculated at coupled-cluster single and double excitation (CCSD) level and included in the total potential energy. Therefore, the potential energy curves are performed for 14 electronic states: eight of Σ symmetry, four of Π symmetry, and two of Δ symmetry.