In:
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, The Royal Society, Vol. 471, No. 2181 ( 2015-09), p. 20150370-
Abstract:
The monotonic and non-monotonic variations of atomic properties within and between the rows of the periodic table underlie our understanding of chemistry and accounting for these variations has been a signature strength of quantum mechanics (QM). However, the computational burden of QM motivates the development of more efficient means of describing electrons and reactivity. The recently developed LEWIS • model incorporates lessons learnt from QM into a force field that includes electrons as explicit pseudo-classical particles. Here, we extend LEWIS • across the 2 p and 3 p elements, and show that it is capable of reproducing both monotonic and non-monotonic variations of chemically important atomic properties in a cost-effective manner. An indicator of the strength of the construct is the ability of pairwise potentials trained on ionization energies and the order of spin configurations to predict atomic polarizabilities. In this manner, some insights of QM are uncoupled from its onerous computational burden.
Type of Medium:
Online Resource
ISSN:
1364-5021
,
1471-2946
DOI:
10.1098/rspa.2015.0370
Language:
English
Publisher:
The Royal Society
Publication Date:
2015
detail.hit.zdb_id:
209241-4
detail.hit.zdb_id:
1460987-3
SSG:
11
