Potential energy and dipole moment surfaces of HCO- for the search of H- in the interstellar medium
Titre | Potential energy and dipole moment surfaces of HCO- for the search of H- in the interstellar medium |
Type de publication | Journal Article |
Year of Publication | 2012 |
Auteurs | Ayouz, M, Mikhailov, I, Babikov, D, Raoult, M, Galtier, S, Dulieu, O, Kokoouline, V |
Journal | Journal of Chemical Physics |
Volume | 136 |
Date Published | Jun |
ISBN Number | 0021-9606 |
Numéro d'accès | WOS: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] |