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Ab initio energies and tunneling lifetimes of the doubly charged AH 2+ (A = Mg—Ar) diatomics
Author(s) -
Nefedova V. V.,
Boldyrev A. I.,
Simons J.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560550603
Subject(s) - ab initio , dication , chemistry , excited state , bound state , atomic physics , diatomic molecule , potential energy , ab initio quantum chemistry methods , quantum tunnelling , physics , molecule , quantum mechanics , organic chemistry
Abstract Potential energy curves for the ground and low‐lying excited states of the AH 2+ (A = Mg—Ar) dications have been calculated using high‐level ab initio methods with large atomic orbital basis sets. Quasi‐bound potential energy curves with local minima and deprotonation barriers have been found for most of the dications studied. The energies, tunneling lifetimes, and widths of the quasi‐bound states have been calculated by numerical solution of the radial Schrodinger equation using the Numeov method. All these dications except ArH 2+ have low‐lying states which support quasi‐bound vibrational states. The ArH 2+ dication has a 2 ∏ i potential energy curve with a minimum so shallow that it does not support any quasi‐bound vibrational states. Results of our calculations are compared with previous ab initio calculations and available experimental data. © 1995 John Wiley & Sons, Inc.