Author： Sobczyk Monika Anusiewicz Iwona Skurski Piotr Simons Jack
Publisher： Taylor & Francis Ltd
ISSN： 1362-3028
Source： Molecular Physics, Vol.101, Iss.9, 2003-01, pp. : 1259-1265
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Abstract
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 2.803 D, binds an electron by 39 cm−1, whereas the linear HBO tautomer possesses a similar dipole moment (2.796 D) yet binds the electron by less than 1 cm−1. 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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