da Fonsêca José Erinaldo, de Oliveira Heibbe Cristhian B, da Cunha Wiliam Ferreira, Gargano Ricardo
Institute of Physics, University of Brasília, Brasília, DF, Brazil.
J Mol Model. 2014 Jul;20(7):2297. doi: 10.1007/s00894-014-2297-2. Epub 2014 Jun 18.
Using a deformed exponential function and the molecular-orbital theory for the simplest molecular ion, two new analytical functions are proposed to represent the potential energy of ground-state diatomic systems. The quality of these new forms was tested by fitting the ab initio electronic energies of the system LiH, LiNa, NaH, RbH, KH, H2, Li2, K2, H 2 (+) , BeH(+) and Li 2 (+) . From these fits, it was verified that these new proposals are able to adequately describe homonuclear, heteronuclear and cationic diatomic systems with good accuracy. Vibrational spectroscopic constant results obtained from these two proposals are in good agreement with experimental data.
利用一个变形指数函数和针对最简单分子离子的分子轨道理论，提出了两个新的解析函数来表示基态双原子体系的势能。通过拟合LiH、LiNa、NaH、RbH、KH、H₂、Li₂、K₂、H₂⁺、BeH⁺和Li₂⁺等体系的从头算电子能量，对这些新形式的质量进行了测试。从这些拟合结果验证了这些新提议能够以良好的精度充分描述同核、异核和阳离子双原子体系。从这两个提议得到的振动光谱常数结果与实验数据吻合良好。
