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−.
Ayouz, M.; Mikhailov, I.; Babikov, Dmitri; Raoult, M.; Galtier, S.; Dulieu, O.; and Kokoouline, V., "Potential Energy and Dipole Moment Surfaces of HCO- for the Search of H- in the Interstellar Medium" (2012). Chemistry Faculty Research and Publications. 223.