Penotti, Fabio E, Cooper, David L 
ORCID: 0000-0003-0639-0794 and Karadakov, Peter B
(2021)
Role of Dynamical Electron Correlation in the Differences in Bonding between CaAlH<sub>3</sub> and MgAlH<sub>3</sub>.
JOURNAL OF PHYSICAL CHEMISTRY A, 125 (18).
pp. 3912-3919.
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Abstract
The most important factor behind the intriguing differences between the geometries of the M'AlH<sub>3</sub> (M' = Mg, Ca) molecules is shown to be dynamical electron correlation and not intramolecular Coulombic interactions, as previously thought. Spin-coupled generalized valence bond (SCGVB) calculations reveal the different bonding situations in the two molecules at their optimal geometries but do not explain why these geometries differ so much; the solution to this conundrum comes instead from detailed analysis of coupled-cluster (CCSD(T)) energies at model and optimal geometries.
| Item Type: | Article |
|---|---|
| Divisions: | Faculty of Science and Engineering > School of Physical Sciences |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 27 Apr 2021 07:16 |
| Last Modified: | 18 Oct 2023 15:03 |
| DOI: | 10.1021/acs.jpca.1c02422 |
| Open Access URL: | https://pubs.acs.org/doi/10.1021/acs.jpca.1c02422 |
| Related URLs: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3105996 |
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