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A New Scheme of Shell Model Potential for Hydrogen System

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Abstract:

The shell model (SM) can simulate dipole and other properties concerning electrons. In this paper, an new scheme of SM potential is developed. Unlike the traditional SM, there are no harmonic spring between core and shell, and the potential functions are Coulomb potential multiplied by trigonometric function. The parameters of SM for hydrogen system were fitted by electronic structure data, which is from quantum chemistry ab initio calculation of H, + 2 H and 2 H . And the potential was examined by calculating the most stable structure of H2 and + 2 H by geometry optimization globally, which is agree with the ab initio calculation results. Furthermore, even the energy level of H atom can be calculated by this scheme SM potential, but the reasonable results can not obtained.

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Advanced Manufacturing Technology, ICAMMP 2010 View Preview

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Periodical:

Advanced Materials Research (Volumes 156-157)

Pages:

1590-1593

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.156-157.1590

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Online since:

October 2010

Authors:

Xun Wang, Hong Sun, Yue Hua Wang, Zhen Ning Ma, Qing Jie Wang, Jing Yu Wang, Ya Na Shan, Xing Li, Zhong Hai Zhai, Qiang Li, Zhi Qing Yu

Keywords:

Hydrogen System, Potential Function, Shell Model

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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