title: QTAIM and stress tensor interpretation of the (H2O)5potential energy surface.
abstract: Using the quantum theory of atoms in molecules a near complete combined directed spanning quantum topology phase diagram (QTPD) was constructed from the nine (H2O)5reaction-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 (H2O)5conformer with a 3-DQTquantum topology. The stress tensor Poincaré-Hopf relation indicated a preference for 2-DQT(H2O)5topologies as well as the presence of coupling between shared-shell OH 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 (H2O)5reaction-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.
authors.affiliation: College of Chemistry & Chemical Engineering, Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province of MOE, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, Hunan, 410081, China.
authors.forename: Tianlv
authors.initials: T
authors.lastname: Xu
authors.affiliation: Department of Chemistry, Lensfield Road, Cambridge University, UK.
authors.forename: James
authors.initials: J
authors.lastname: Farrell
authors.affiliation: College of Chemistry & Chemical Engineering, Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province of MOE, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, Hunan, 410081, China.
authors.forename: Yuning
authors.initials: Y
authors.lastname: Xu
authors.affiliation: College of Chemistry & Chemical Engineering, Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province of MOE, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, Hunan, 410081, China.
authors.forename: Roya
authors.initials: R
authors.lastname: Momen
authors.affiliation: College of Chemistry & Chemical Engineering, Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province of MOE, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, Hunan, 410081, China. steven.kirk@cantab.net.
authors.forename: Steven R
authors.initials: SR
authors.lastname: Kirk
authors.affiliation: College of Chemistry & Chemical Engineering, Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province of MOE, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, Hunan, 410081, China. samanthajsuman@gmail.com.
authors.forename: Samantha
authors.identifier: 0000-0002-4288-7653
authors.initials: S
authors.lastname: Jenkins
authors.affiliation: Department of Chemistry, Lensfield Road, Cambridge University, UK.
authors.forename: David J
authors.initials: DJ
authors.lastname: Wales
keywords: Poincaré-Hopf; hydrogen-bond; quantum theory of atoms in molecules; quantum topology phase diagram; stress tensor