Accessible Unlicensed Requires Authentication Published by Oldenbourg Wissenschaftsverlag February 26, 2016

Electric (Hyper) Polarizability of the Hypofluorous Acid (HOF) from High-Level ab initio Calculations with Especially Designed Purpose-Oriented Basis Sets

George Maroulis

Abstract

The electric dipole moment, polarizability, first and second dipole hyperpolarizability of HOF were determined via finite-field calculations with ab initio calculations of high predictive potential. Basis set sensibility and method dependence were systematically studied. We relied on a systematic sequence of prepared basis sets of Gaussian-type functions (GTF). A very large purpose-oriented, HOF-specific basis set yields CCSD(T) values (SCF results in parentheses) for the property invariants: μ/ea0 = 0.7374 (0.8503), α̅/e2a02Eh−1 = 11.77 (11.22), Δα/e2a02Eh−1 = 5.95 (8.50), β̅/e3a03Eh−2 =− 13.8 (− 16.5) and γ̅/e4a04Eh−3 = 1099 (620).

Received: 2015-11-23
Accepted: 2016-1-25
Published Online: 2016-2-26
Published in Print: 2016-5-28

©2016 Walter de Gruyter Berlin/Boston