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Potential energy and dipole moment surfaces of HCO- for the search of H- in the interstellar medium

TitrePotential energy and dipole moment surfaces of HCO- for the search of H- in the interstellar medium
Type de publicationJournal Article
Year of Publication2012
AuteursAyouz, M, Mikhailov, I, Babikov, D, Raoult, M, Galtier, S, Dulieu, O, Kokoouline, V
JournalJournal of Chemical Physics
Volume136
Date PublishedJun
ISBN Number0021-9606
Numéro d'accèsWOS:000305268500021
Résumé

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-. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4724096]

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