Journal
CHEMICAL PHYSICS LETTERS
Volume 667, Issue -, Pages 25-31Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2016.11.028
Keywords
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Funding
- One Hundred Talents Foundation of Hunan Province
- aid program for the Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province
- National Natural Science Foundation of China [21273069]
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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 O---O 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. (C) 2016 Elsevier B.V. All rights reserved.
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