Chemical bond deviation in group VI hydrids

• Published in: Functional Materials
• Date: 2013
• Main Authors: Okhrimenko, B.A., Yushko, O.A., Yablochkova, K.S.
• Format: Article
• Language: English
• Published: НТК «Інститут монокристалів» НАН України 2013
• Subjects: Modeling and simulation
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/119904
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Chemical bond deviation in group VI hydrids / B.A. Okhrimenko, O.A. Yushko, K.S. Yablochkova // Functional Materials. — 2013. — Т. 20, № 1. — С. 92-96. — Бібліогр.: 23 назв. — англ.

Ab initio calculations of the chemical bond deviation in molecules were carried out using Gaussian 09 software. The results correlate with the estimations of the deviation angle obtained earlier using experimental data.