Very accurate calculations of the ground-state potential energy curve (PEC) of the LiH+ ion performed with all-electron explicitly correlated Gaussian functions with shifted centers are presented. The variational method is employed. The calculations involve optimization of nonlinear exponential parameters of the Gaussians performed with the aid of the analytical first derivatives of the energy determined with respect to the parameters. The diagonal adiabatic correction is also calculated for each PEC point. The PEC is then used to calculate the vibrational energies of the system. In that calculation, the non-adiabatic effects are accounted for by using an effective vibrational mass obtained by the minimization of the difference between the vibrational energies obtained from the calculations where the Born-Oppenheimer approximation was not assumed and the results of the present calculations.
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Research Article| March 31 2014
Accurate potential energy curve of the LiH+ molecule calculated with explicitly correlated Gaussian functions
Wei-Cheng Tung, Ludwik Adamowicz; Accurate potential energy curve of the LiH+ molecule calculated with explicitly correlated Gaussian functions. J. Chem. Phys. 28 March 2014; 140 (12): 124315. https://doi.org/10.1063/1.4869517
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