Potential Energy Surface for Si -H2 System

DOI

10.2991/itms-15.2015.276How to use a DOI?

Keywords

potential energy surface; Si-H2 system; CCSD (T)

Abstract

The first three-dimensional potential energy surface (PES) of Si-H2 system is calculated by the coupled cluster singles-and-doubles with noniterative inclusion of connected triple [CCSD (T)] level of theory. The computations involve full counterpoise corrections and large basis sets including midbond functions. The 198 ab initio points on the PES are fitted to a 96-parameter algebraic form with an average absolute error of 0.3425% and amaximum error less than 4.0072%. The characteristics of the fitted PES are compared with those of previous surfaces. Unlike the older surfaces, our PES has the anisotropy thought to be required for a proper description of experimental data.

Copyright

© 2015, 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  - Yue Wang
PY  - 2015/11
DA  - 2015/11
TI  - Potential Energy Surface for Si -H2 System
BT  - Proceedings of the 2015 International Conference on Industrial Technology and Management Science
PB  - Atlantis Press
SP  - 1130
EP  - 1132
SN  - 2352-538X
UR  - https://doi.org/10.2991/itms-15.2015.276
DO  - 10.2991/itms-15.2015.276
ID  - Wang2015/11
ER  -