The Dipole Moment, Polarizabilities, and First Hyperpolarizabilities of HArF. A Computational and Comparative Study
- 22 April 2004
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 126 (19) , 6179-6184
Abstract
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.Keywords
This publication has 39 references indexed in Scilit:
- Electronic and Vibrational Polarizabilities and Hyperpolarizabilities of Azoles: A Comparative Study of the Structure−Polarization RelationshipThe Journal of Physical Chemistry A, 2003
- Fluorine-Free Organoxenon Chemistry: HXeCCH, HXeCC, and HXeCCXeHJournal of the American Chemical Society, 2003
- UV Photolysis and Thermal Annealing of H2S, HI, and H2CO in Solid Xe: Electronic Absorption Spectra of the ProductsThe Journal of Physical Chemistry A, 2002
- VB2000: Pushing valence bond theory to new limitsInternational Journal of Quantum Chemistry, 2002
- Prediction of a Metastable Helium Compound: HHeFJournal of the American Chemical Society, 2000
- Studies of the Electronic Structure of Metallocene-Based Second-Order Nonlinear Optical DyesJournal of the American Chemical Society, 1999
- General atomic and molecular electronic structure systemJournal of Computational Chemistry, 1993
- Calculation of vibrational dynamic hyperpolarizabilities for H2O, CO2, and NH3The Journal of Chemical Physics, 1993
- Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functionsThe Journal of Chemical Physics, 1992
- The Formulas of Antimonic Acid and the AntimonatesJournal of the American Chemical Society, 1933