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QTAIM and stress tensor interpretation of the (H 2 O) 5 potential energy surface
Author(s) -
Xu Tianlv,
Farrell James,
Xu Yuning,
Momen Roya,
Kirk Steven R.,
Jenkins Samantha,
Wales David J.
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24498
Subject(s) - potential energy surface , topology (electrical circuits) , tensor (intrinsic definition) , quantum , atoms in molecules , maxima and minima , molecule , interpretation (philosophy) , hydrogen bond , chemistry , chemical physics , physics , mathematics , quantum mechanics , pure mathematics , combinatorics , computer science , mathematical analysis , programming language
Using the quantum theory of atoms in molecules a near complete combined directed spanning quantum topology phase diagram (QTPD) was constructed from the nine (H 2 O) 5 reaction‐pathways and five unique Poincaré–Hopf solutions that were found after an extensive search of the MP2 potential energy surface. Two new energy minima that were predicted from earlier work are found and include the first (H 2 O) 5 conformer with a 3‐D QT quantum topology. The stress tensor Poincaré–Hopf relation indicated a preference for 2‐D QT (H 2 O) 5 topologies as well as the presence of coupling between shared‐shell OH BCPs to the hydrogen‐bond BCPs that share an H NCP. The complexity of the near complete combined QTPD was explained in terms of the O…O bonding interactions that were found in six of the nine (H 2 O) 5 reaction‐pathways and for all points of the combined QTPD. The stabilizing role of the O…O bonding interactions from the values of the total local energy density was explored. © 2016 Wiley Periodicals, Inc.