%0 Journal Article %1 Wang20049 %A Wang, Fanhou %A Yang, Chuanlu %A Zhu, Zhenghe %D 2004 %J Journal of Molecular Structure: THEOCHEM %K chemistry diatomic energy function potential quantum unread %N 1–3 %P 9 - 13 %R 10.1016/j.theochem.2004.06.002 %T New analytical potential energy function for diatomic cations %U http://www.sciencedirect.com/science/article/pii/S0166128004003902 %V 684 %X A new analytical potential function for doubly charged diatomic ions is proposed asV(R)=∑n=0kanRnexp(−ak+1R)+CRwhere an, ak+1 and C are parameters, and R is the nuclear distance. This function can be used to describe the potential curves for doubly charged diatomic ions with both potential minimum and maximum, or without any stationary point. As examples, potential functions of this form for ground states of Be22+, He22+and HF2+ have been derived for the first time. The calculations using the theoretical method QCISD with basis set 6-311++G* have showed the potential minimum of Be22+ is at Rmin=0.214 nm, the maximum at Rmax=0.350 nm, and ΔE=Emax−Emin=1.07 eV; for He22+, Rmin=0.0736 nm, Rmax=0.105 nm, and ΔE=Emax−Emin=0.71 eV. It is found that the potential curve for HF2+ is one with singly repulsive branch. The force constants and spectroscopic data for Be22+ and He22+ have also been work out.

@article{Wang20049, abstract = {A new analytical potential function for doubly charged diatomic ions is proposed asV(R)=∑n=0kanRnexp(−ak+1R)+CRwhere an, ak+1 and C are parameters, and R is the nuclear distance. This function can be used to describe the potential curves for doubly charged diatomic ions with both potential minimum and maximum, or without any stationary point. As examples, potential functions of this form for ground states of Be22+, He22+and HF2+ have been derived for the first time. The calculations using the theoretical method QCISD with basis set 6-311++G* have showed the potential minimum of Be22+ is at Rmin=0.214 nm, the maximum at Rmax=0.350 nm, and ΔE=Emax−Emin=1.07 eV; for He22+, Rmin=0.0736 nm, Rmax=0.105 nm, and ΔE=Emax−Emin=0.71 eV. It is found that the potential curve for HF2+ is one with singly repulsive branch. The force constants and spectroscopic data for Be22+ and He22+ have also been work out.}, added-at = {2013-04-13T00:57:58.000+0200}, author = {Wang, Fanhou and Yang, Chuanlu and Zhu, Zhenghe}, biburl = {https://www.bibsonomy.org/bibtex/2cf3f8443b207e2317daf762a6e6b9ca8/drmatusek}, doi = {10.1016/j.theochem.2004.06.002}, interhash = {8400ca2a40b6bc9124ee3e05134ed72e}, intrahash = {cf3f8443b207e2317daf762a6e6b9ca8}, issn = {0166-1280}, journal = {Journal of Molecular Structure: THEOCHEM}, keywords = {chemistry diatomic energy function potential quantum unread}, month = sep, number = {1–3}, pages = {9 - 13}, timestamp = {2013-04-13T00:57:58.000+0200}, title = {New analytical potential energy function for diatomic cations}, url = {http://www.sciencedirect.com/science/article/pii/S0166128004003902}, volume = 684, year = 2004 }