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Modeling reveals bonding characteristics of the antibonding state in hydrogen molecular ion, suggesting deeper atomic interactions.
The antibonding 2pσu state of the hydrogen molecular ion is modeled by adding an atomic polarizability correction to the molecular orbital treatment. With this addition, the 2pσu state is shown to be bonding at internuclear separations greater than 10.55 a0. The WKB phase integral method is introduced and used to estimate the number of vibrational and rotational bound states and their energies.
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Montgomery et al. (2003) studied this question.
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