Are HBO and BOH electronically stable?
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چکیده
The binding of an excess electron to HBO and BOH was studied at the coupled cluster level of theory with single, double and non-iterative triple excitations and with extended basis sets to accommodate the loosely bound excess electron. The bent BOH molecule, with a dipole moment of 2.803D, binds an electron by 39 cm , whereas the linear HBO tautomer possesses a similar dipole moment (2.796D) yet binds the electron by less than 1 cm . It is therefore likely that HBO is not stable when rotational energies are included whereas BOH is for low rotational quantum numbers.
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تاریخ انتشار 2003