The Dipole Moment, Polarizabilities, and First Hyperpolarizabilities of HArF. A Computational and Comparative Study

• Published in: Journal of the American Chemical Society Vol. 126; no. 19; pp. 6179 - 6184
• Main Authors: Avramopoulos, Aggelos, Reis, Heribert, Li, Jiabo, Papadopoulos, Manthos G
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 19.05.2004
• Subjects: Atomic and molecular physics; Electric and magnetic moments (and derivatives), polarizability and magnetic susceptibility; Exact sciences and technology; Molecular properties and interactions with photons; Physics; Properties of molecules and molecular ions; Argon compounds; Hartree-Fock calculations; Electronic structure; Inorganic compounds; Electric polarizability; Electrical properties; Electric hyperpolarizability; Electronically excited state; Theoretical study; Dipole moments; Coupled cluster method
• ISSN: 0002-7863; 1520-5126
• DOI: 10.1021/ja036319b

The electronic and vibrational contributions to the dipole moment, polarizabilities, and first hyperpolarizabilities of HArF are reported. These have been computed by using a series of systematically built basis sets and a hierarchy of computational methods. HArF has a very large first hyperpolarizability along the z axis. This has been rationalized by invoking the difference in the electronic structure between the ground and the first excited state. The argon fluorohydride has been recently derived and characterized. The present study provides complementary data for the understanding of the electronic structure of this interesting argon derivative.