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Ab Initio Energy Landscape of GeF 2 : A System Featuring Lone Pair Structure Candidates
Author(s) -
Doll Klaus,
Jansen Martin
Publication year - 2011
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201008070
Subject(s) - lone pair , randomness , maxima and minima , ab initio , energy landscape , statistical physics , ab initio quantum chemistry methods , computational chemistry , state (computer science) , energy (signal processing) , physics , computer science , chemistry , mathematics , quantum mechanics , algorithm , thermodynamics , molecule , statistics , mathematical analysis
Randomness helps : Ab initio calculations were used to conduct global searches for local minima on the energy landscape of GeF 2 to predict stable configurations that can serve as targets for solid‐state synthesis. The approach is able to reproduce reasonable structures showing lone pair effects without recourse to any preinformation.