Potential Energy Surface for Si -H2 System
Available Online November 2015.
- 10.2991/itms-15.2015.276How to use a DOI?
- potential energy surface; Si-H2 system; CCSD (T)
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.
- © 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/).
Cite this article
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 -