摘要
As an improvement on our previous work [J. Phys. B： At. Mol. Opt. Phys. 45 085101（2012）], an accurate method combining the spheroidal coordinates and B-spline basis is applied to study the ground state 1σg and low excited states1σu, 1πg,u, 1δg,u, 2σg of the H＋2in magnetic fields ranging from 10^9Gs（1 Gs = 10^-4T） to 4.414 × 10^13 Gs. Comparing the one-center method used in our previous work, the present method has a higher precision with a shorter computing time.Equilibrium distances of the states of the H＋2in strong magnetic fields were found to be accurate to 3-5 significant digits（s.d.） and the total energies 6-11 s.d., even for some antibonding state, such as 1πg, which is difficult for the one-center method to give reliable results while the field strength is B ≥ 10^13 Gs. For the large disagreement in previous works, such as the equilibrium distances of the 1πg state at B = 10^9 Gs, the present data may be used as a reference. Further, the potential energy curves（PECs） and the electronic probability density distributions（EPDDs） of the bound states 1σg, 1πu, 1δg and antibonding states 1σu, 1πg, 1δu for B = 1, 10, 100, 1000 a.u.（atomic unit） are compared, so that the different influences of the magnetic fields on the chemical bonds of the bound states and antibonding states are discussed in detail.
As an improvement on our previous work [J. Phys. B： At. Mol. Opt. Phys. 45 085101（2012）], an accurate method combining the spheroidal coordinates and B-spline basis is applied to study the ground state 1σg and low excited states1σu, 1πg,u, 1δg,u, 2σg of the H＋2in magnetic fields ranging from 10^9Gs（1 Gs = 10^-4T） to 4.414 × 10^13 Gs. Comparing the one-center method used in our previous work, the present method has a higher precision with a shorter computing time.Equilibrium distances of the states of the H＋2in strong magnetic fields were found to be accurate to 3-5 significant digits（s.d.） and the total energies 6-11 s.d., even for some antibonding state, such as 1πg, which is difficult for the one-center method to give reliable results while the field strength is B ≥ 10^13 Gs. For the large disagreement in previous works, such as the equilibrium distances of the 1πg state at B = 10^9 Gs, the present data may be used as a reference. Further, the potential energy curves（PECs） and the electronic probability density distributions（EPDDs） of the bound states 1σg, 1πu, 1δg and antibonding states 1σu, 1πg, 1δu for B = 1, 10, 100, 1000 a.u.（atomic unit） are compared, so that the different influences of the magnetic fields on the chemical bonds of the bound states and antibonding states are discussed in detail.
基金
Project supported by the National Natural Science Foundation of China(Grant No.11204389)
the Natural Science Foundation Project of Chongqing(Grant Nos.CSTC2012jj A50015 and CSTC2012jj A00012)
