Title
Potential energy and dipole moment surfaces of HCO- for the search of H- in the interstellar medium
Abbreviated Journal Title
J. Chem. Phys.
Keywords
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
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-.
Journal Title
Journal of Chemical Physics
Volume
136
Issue/Number
22
Publication Date
1-1-2012
Document Type
Article
DOI Link
Language
English
First Page
9
WOS Identifier
ISSN
0021-9606
Recommended Citation
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.
https://stars.library.ucf.edu/facultybib2010/2249
Comments
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