Abbreviated Journal Title
J. Chem. Phys.
ab initio calculations; astrochemistry; coupled cluster calculations; ground states; interstellar matter; molecular moments; negative ions; organic compounds; potential energy surfaces; rotational-vibrational; states; NEGATIVE-IONS; ASTRONOMICAL IDENTIFICATION; CARBON-MONOXIDE; ANION; CO; IRC+10216; HYDROGEN; C6H; C4H; C8H; Physics, Atomic, Molecular & Chemical
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-.
Journal of Chemical Physics
Mikhailov, I.; Babikov, D.; 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). Faculty Bibliography 2010s. 2249.