Accurate potential energy curve of the LiH{sup +} molecule calculated with explicitly correlated Gaussian functions

Journal Article · Fri Mar 28 04:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4869517· OSTI ID:22253358

Tung, Wei-Cheng; Adamowicz, Ludwik ^[1]

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1. Department of Chemistry and Biochemistry, The University of Arizona, Tucson, Arizona 85721 (United States)

Very accurate calculations of the ground-state potential energy curve (PEC) of the LiH{sup +} 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.

• OSTI ID: 22253358
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 140; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
BORN-OPPENHEIMER APPROXIMATION
GAUSS FUNCTION
GROUND STATES
LITHIUM HYDRIDES
MINIMIZATION
POTENTIAL ENERGY
VARIATIONAL METHODS