A stress tensor eigenvector projection space for the (H2O)(5) potential energy surface

作者：Xu, Tianlv; Farrell, James; Momen, Roya; Azizi, Alireza; Kirk, Steven R.; Jenkins, Samantha^*; Wales, David J.

来源：Chemical Physics Letters, 2017, 667: 25-31.

DOI：10.1016/j.cplett.2016.11.028

• AB-INITIO METHODS
• ELECTRON-DENSITY
• QUANTUM TOPOLOGY
• WATER CLUSTERS
• MOLECULES
• ICE
• DISTRIBUTIONS
• DEPENDENCE
• PHASES
• BOND

A stress tensor eigenvector projection space is created to describe reaction pathways on the (H2O)(5) MP2 potential energy surface. Evidence for the stabilizing role of the OO bonding interactions is found from the length of the recently introduced stress tensor trajectory in the stress tensor eigenvector projection space. The stress tensor trajectories demonstrate coupling behavior of the adjoining covalent (sigma) O-H and hydrogen bonds due to sharing of covalent character. Additionally, the stress tensor trajectories can show dynamic coupling effects of pairs of sigma bonds and of pairs of hydrogen bonds.

• 出版日期2017-1
• 单位湖南师范大学