Matrix effects on the geometry of CaF2 - a consequence of polarization effects?

Autor:	Paul A. Madden, Richard Sugarman, Mark Wilson
Rok vydání:	2016
Předmět:	Matrix (chemical analysis) Polarizability Chemistry Chemical physics Computational chemistry Physics::Atomic and Molecular Clusters General Physics and Astronomy Ionic bonding Molecule Interaction model Physics::Chemical Physics Physical and Theoretical Chemistry Polarization (electrochemistry)
Popis:	The structural and vibrational properties of an isolated CaF 2 molecule are compared with those calculated for a CaF 2 molecule in an Ar matrix. A polarizable ionic interaction model is shown to describe the molecule rather well and to account for the matrix effects on the molecular properties which are apparent when spectroscopic results for the gas-phase and matrix are compared. The polarization of the Ca 2+ cation and of the Ar atoms are shown to be crucial effects in stabilizing a non-linear CaF 2 configuration in the matrix.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b0283ffbf7b5aa64e2fd0c210b72c68 https://doi.org/10.1016/s0009-2614(99)00610-7 Zobrazit plný text záznamu