Polarizability and hyperpolarizability of COS and NNO

Volume: 494, Issue: 4-6, Pages: 144 - 149
Published: Jul 1, 2010
Abstract
We have used very large, purpose-oriented Gaussian-type basis sets to calculate static electric (hyper)polarizabilities for COS and NNO. For COS, we have obtained near-Hartree–Fock values with a [9s6p5d2f1g/9s6p5d2f1g/9s8p5d2f1g] basis set. Our best SCF values for the mean first and second hyperpolarizability of COS are β¯/e3a03Eh-2=-75.7 and γ¯/e4a04Eh-3=4966. For NNO a [9s6p5d3f1g/9s6p5d3f1g/9s6p5d3f1g] basis yields SCF values...
Paper Details
Title
Polarizability and hyperpolarizability of COS and NNO
Published Date
Jul 1, 2010
Volume
494
Issue
4-6
Pages
144 - 149
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