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

被引：26
|
作者：
Xu, Tianlv [1 ,2 ]
Farrell, James [3 ]
Momen, Roya [1 ,2 ]
Azizi, Alireza [1 ,2 ]
Kirk, Steven R. [1 ,2 ]
Jenkins, Samantha [1 ,2 ]
Wales, David J. [3 ]
机构：
[1] Hunan Normal Univ, Coll Chem & Chem Engn, Key Lab Chem Biol & Tradit Chinese Med Res, Changsha 410081, Hunan, Peoples R China
[2] Hunan Normal Univ, Coll Chem & Chem Engn, Key Lab Resource Fine Proc & Adv Mat Hunan Prov M, Changsha 410081, Hunan, Peoples R China
[3] Univ Cambridge, Dept Chem, Lensfield Rd, Cambridge CB2 1TN, England
来源：
CHEMICAL PHYSICS LETTERS | 2017年 / 667卷
基金：
中国国家自然科学基金;
关键词：
AB-INITIO METHODS; ELECTRON-DENSITY; QUANTUM TOPOLOGY; WATER CLUSTERS; MOLECULES; ICE; DISTRIBUTIONS; DEPENDENCE; PHASES; BOND;
D O I：
10.1016/j.cplett.2016.11.028
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：25 / 31
页数：7
相关论文
共 50 条
  • [1] QTAIM and Stress Tensor Interpretation of the (H2O)5 Potential Energy Surface
    Xu, Tianlv
    Farrell, James
    Xu, Yuning
    Momen, Roya
    Kirk, Steven R.
    Jenkins, Samantha
    Wales, David J.
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 37 (31) : 2712 - 2721
  • [2] The potential energy surface of (H2O)-O-16
    Polyansky, OL
    Jensen, P
    Tennyson, J
    JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (15): : 6490 - 6497
  • [3] The normal modes of vibration of benzene from the trajectories of stress tensor eigenvector projection space
    Hu, Ming Xing
    Xu, Tianlv
    Momen, Roya
    Azizi, Alireza
    Kirk, Steven R.
    Jenkins, Samantha
    CHEMICAL PHYSICS LETTERS, 2017, 677 : 156 - 161
  • [4] The potential energy surface of the (N2O•H2O)+ cluster cation
    Stevens, JE
    Holthausen, MC
    Morokuma, K
    JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (17): : 7766 - 7773
  • [5] Ab initio potential energy surface for the reactions between H2O and H
    Bettens, RPA
    Collins, MA
    Jordan, MJT
    Zhang, DH
    JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (23): : 10162 - 10172
  • [6] POTENTIAL-ENERGY SURFACE OF THE AL+(H2O) CLUSTER
    HRUSAK, J
    STOCKIGT, D
    SCHWARZ, H
    CHEMICAL PHYSICS LETTERS, 1994, 221 (5-6) : 518 - 522
  • [7] Isomers of OCS and their reaction with H2O on singlet potential energy surface
    Ghosh, Deepanwita
    Mondal, Bhaskar
    Bagchi, Sabyasachi
    Das, Abhijit Kumar
    MOLECULAR PHYSICS, 2010, 108 (24) : 3353 - 3364
  • [8] NONEMPIRICAL CALCULATION OF THE POTENTIAL-ENERGY SURFACE FOR THE O2(-)-H2O SYSTEM
    SMOLINSKII, VV
    SHCHEKATOLINA, SA
    JOURNAL OF STRUCTURAL CHEMISTRY, 1992, 33 (01) : 138 - 141
  • [9] POTENTIAL-ENERGY SURFACE FOR DISPERSION INTERACTION IN (H2O)2 AND (HF)2
    SZCZESNIAK, MM
    BRENSTEIN, RJ
    CYBULSKI, SM
    SCHEINER, S
    JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (05): : 1781 - 1788
  • [10] Anchoring the potential energy surface for the Br + H2O → HBr + OH reaction
    Meiling Zhang
    Yanjun Hao
    Yundong Guo
    Yaoming Xie
    Henry F. Schaefer
    Theoretical Chemistry Accounts, 2014, 133
12345