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SUMMARY:The covalent radii derived from the first-principle data
DTSTART;VALUE=DATE-TIME:20191223T162000Z
DTEND;VALUE=DATE-TIME:20191223T162500Z
DTSTAMP;VALUE=DATE-TIME:20260316T204729Z
UID:indico-contribution-152@indico.bitp.kiev.ua
DESCRIPTION:Speakers: Valerii Chuiko (Faculty of Physics of Taras Shevchen
 ko National University of Kyiv)\nThe concept of atomic covalent radius for
 ms the basis for one of the simplest parameterizations for prediction of t
 he covalent bond length and recovering molecular graphs from the set of in
 teratomic distances. In the present contribution we adopt the recently pro
 posed dataset [1] of covalent bond lengths resulting from the first-princi
 ple calculations to derive the covalent radii for H\, B\, C\, N\, O\, F\, 
 Si\, P\, S\, Cl\, Ge\, As\, Se and Br elements within the additive covalen
 t bond length model. The obtained first-principle covalent radii are shown
  to be in good agreements ones based on empirical data [2]. Availability o
 f the large-size dataset of covalent bond lengths enabled the further anal
 ysis of errors in approximating the covalent bond length with the sum of t
 he covalent radii. In particular\, the effects of electronic conjugation a
 nd the chemical elements electronegativity difference were investigated [3
 ].\n\n[1] Nikolaienko\, T. Y.\, Chuiko\, V. S.\, & Bulavin\, L. A. (2019).
  The dataset of covalent bond lengths resulting from the first-principle c
 alculations. Computational and Theoretical Chemistry\, 112508.\n[2] Pyykk
 ö\, P. (2015). Additive covalent radii for single-\, double-\, and triple
 -bonded molecules and tetrahedrally bonded crystals: a summary. The Journa
 l of Physical Chemistry A\, 119(11)\, 2326-2337.\n[3] Nikolaienko\, T. Y.\
 , Chuiko\, V. S.\, & Bulavin\, L. A. (2019). The covalent radii derived fr
 om the first-principle data. arXiv preprint arXiv:1906.11724\n\nhttps://in
 dico.bitp.kiev.ua/event/4/contributions/152/
LOCATION:Bogolyubov Institute for Theoretical Physics of the National Acad
 emy of Sciences of Ukraine 322
URL:https://indico.bitp.kiev.ua/event/4/contributions/152/
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