@Article{JAMS-6-172,
author = {Han , Xiaoqin and Xiao , Xiajie},
title = {The Potential Energy Curves and Spectral Constants of $Si_2N$},
journal = {Journal of Atomic and Molecular Sciences},
year = {2015},
volume = {6},
number = {3},
pages = {172--178},
abstract = {<p style="text-align: justify;">The equilibrium geometries of $Si_2N$ have been calculated using different
quantum chemistry calculation methods. Through a large number of test and research,
the method QCISD/6-31G(2d,2p) is the most suitable for the calculation of $Si_2N$ by
comparing the experimental equilibrium structure and harmonic frequency data. The
force constants have also been calculated. Based on the general principles of microscopic
reversibility, the dissociation limits has been deduced. The analytical potential
energy function of $Si_2N$ has been obtained based on the many-body expansion
theory. The potential surface graphs have been presented. It&#39;s found that there is a
minimum value of 4.725eV at stable structure of the potential surface and a potential
well of 1.7eV correspond to the linear asymmetric structures($^2\Pi).$ And the reaction
of $SiN+Si → SiNSi$ based on the potential energy surface is discussed briefly, which is
successfully used for describing molecular reaction dynamics.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.071215.081615a},
url = {http://global-sci.org/intro/article_detail/jams/8234.html}
}