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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Density Functional Static Dipole Polarizability and First-Hyperpolarizability Calculations of Nan (n = 2, 4, 6, 8)
K B Sophy1, Patrizia Calaminici1, Sourav Pal1
1Theory Group, Physical Chemistry Division, National Chemical Laboratory, Pune 411 008, India, and Departmento de Quimica, CINVESTAV, Av. Instituto Politecnico Nacional 2508, A. P. 14-740 Mexico, D. F. 07000, Mexico.
Abstract:
We report the static dipole polarizability and first-hyperpolarizability of the sodium atom clusters, Nan, n = 2, 4, 6 and 8, using our recent implementation of a numerical-analytical approach to the coupled-perturbed Kohn-Sham (CPKS) equations in deMon2k. The calculations are reported for VWN and BP86 exchange-correlation functionals using Sadlej and TZVP-FIP1 basis sets which have been previously optimized for polarizability calculations. All-electron calculations were performed for the optimizations at the VWN/DZVP/A2 and PW86/DZVP/A2 levels. Comparisons are made with Hartree-Fock (HF) and MP2 benchmark calculations.
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