NBO Analysis Based on CPLD Between Water Molecules Hydrogen Bonds

DOI

10.2991/emcpe-16.2016.63How to use a DOI?

Keywords

water molecules, hydrogen bonds, Gaussian, NBO, CPMD

Abstract

By using Gaussian software to make input file of water molecules , then in the Linux environment, the parallel CPMD was applied to simulate the nature of the hydrogen bond in aqueous solution through trajectory computation of input file . Then extract the track fragments selectively which meets hydrogen bonds formation conditions and switch to NBO analysis of trajectory segments under Linux. Finally drawing the acquisition after the analysis of data collection can intuitively see changes of the relations between various data during the process of the hydrogen bond formation and fracture.

Copyright

© 2016, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Ziwei Li
PY  - 2016/08
DA  - 2016/08
TI  - NBO Analysis Based on CPLD Between Water Molecules Hydrogen Bonds
BT  - Proceedings of the 2016 5th International Conference on Environment, Materials, Chemistry and Power Electronics
PB  - Atlantis Press
SP  - 298
EP  - 301
SN  - 2352-5401
UR  - https://doi.org/10.2991/emcpe-16.2016.63
DO  - 10.2991/emcpe-16.2016.63
ID  - Li2016/08
ER  -