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Inside Cover, Volume 114, Issue 4
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24603
Subject(s) - cover (algebra) , van der waals force , degenerate energy levels , chemistry , potential energy surface , volume (thermodynamics) , physics , computer science , computational chemistry , ab initio , molecule , thermodynamics , quantum mechanics , mechanical engineering , engineering
Using the reaction‐relevant twodimensional potential energy surface, an accurate reaction‐pathway mapping, and ab inito molecular dynamics (AIMD), Maoping Pu and Timofei Privalov on page 289 show that CO 2 capture by P(tBu) 3 and B(C 6 F 5 ) 3 species has many nearly degenerate reaction routes. The magnitude and timescales of the conformational dynamics of this pair at room temperature and the typical CO 2 binding energy in van der Waals complexes are used to probe an interaction of CO 2 with P(tBu) 3 and B(C 6 F 5 ) 3 with AIMD simulations. The cover art merges snapshots from lowtemperature simulations. Optimized geometries of random snapshots are used to obtain a group of the most stable conformations with diverse positioning and orientation of CO 2 .