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Journal of Chemical Physics


Potential energy and permanent dipole moment surfaces of the electronic ground state of formyl negative ion HCO− are determined for a large number of geometries using the coupled-cluster theory with single and double and perturbative treatment of triple excitations ab initio method with a large basis set. The obtained data are used to construct interpolated surfaces, which are extended analytically to the region of large separations between CO and H− with the multipole expansion approach. We have calculated the energy of the lowest rovibrational levels of HCO− that should guide the spectroscopic characterization of HCO− in laboratory experiments. The study can also help to detect HCO− in the cold and dense regions of the interstellar medium where the anion could be formed through the association of abundant CO with still unobserved H−.


Published version. Journal of Chemical Physics, Vol. 136, No. 22 (2012): 224310-1-9. Permalink. © 2012 American Institute of Physics. Used with permission.

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