Open AccessSpectroscopy and Structure of the Simplest Actinide Bonds
Author(s) -
Michael C. Heaven,
Beau J. Barker,
Ivan O. Antonov
Publication year - 2014
Publication title -
the journal of physical chemistry a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.756
H-Index - 235
eISSN - 1520-5215
pISSN - 1089-5639
DOI - 10.1021/jp507283n
Subject(s) - actinide , electronic structure , spectroscopy , atomic orbital , chemistry , relativistic quantum chemistry , computational chemistry , ab initio , ab initio quantum chemistry methods , spectral line , electron spectroscopy , chemical physics , molecule , atomic physics , electron , physics , inorganic chemistry , nuclear physics , organic chemistry , quantum mechanics , astronomy
Understanding the influence of electrons in partially filled f- and d-orbitals on bonding and reactivity is a key issue for actinide chemistry. This question can be investigated by using a combination of well-defined experimental measurements and theoretical calculations. Gas phase spectroscopic data are particularly valuable for the evaluation of theoretical models. Consequently, the primary objectives of our research have been to obtain gas phase spectra for small actinide molecules. To complement the experimental effort, we are investigating the potential for using relativistic ab initio calculations and semiempirical models to predict and interpret the electronic energy level patterns for f-element compounds. Multiple resonance spectroscopy and jet cooling techniques have been used to unravel the complex electronic spectra of Th and U compounds. Recent results for fluorides, sulfides, and nitrides are discussed.
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