Potential Energy and Dipole Moment Surfaces of HCO- for the Search of H- in the Interstellar Medium

Authors

M. Ayouz, Marquette UniversityFollow
I. Mikhailov, University of Central Florida
Dmitri Babikov, Marquette UniversityFollow
M. Raoult, Université Paris-Sud
S. Galtier, University of Central Florida
O. Dulieu, Université Paris-Sud
V. Kokoouline, University of Central Florida

Document Type

Article

Publication Date

2012

Source Publication

Journal of Chemical Physics

Abstract

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−.

Comments

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

Recommended Citation

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.
https://epublications.marquette.edu/chem_fac/223