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−.
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14 June 2012
Research Article|
June 14 2012
Potential energy and dipole moment surfaces of HCO− for the search of H− in the interstellar medium
M. Ayouz;
M. Ayouz
1Department of Chemistry,
Marquette University
, P.O. Box 1881, Milwaukee, Wisconsin 53201, USA
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I. Mikhailov;
I. Mikhailov
2Department of Physics,
University of Central Florida
, Orlando, Florida 32816, USA
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D. Babikov;
D. Babikov
1Department of Chemistry,
Marquette University
, P.O. Box 1881, Milwaukee, Wisconsin 53201, USA
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M. Raoult;
M. Raoult
3Laboratoire Aimé Cotton, CNRS, Bât. 505,
Université Paris-Sud
, 91405 Orsay Cedex, France
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S. Galtier;
S. Galtier
2Department of Physics,
University of Central Florida
, Orlando, Florida 32816, USA
3Laboratoire Aimé Cotton, CNRS, Bât. 505,
Université Paris-Sud
, 91405 Orsay Cedex, France
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O. Dulieu;
O. Dulieu
3Laboratoire Aimé Cotton, CNRS, Bât. 505,
Université Paris-Sud
, 91405 Orsay Cedex, France
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V. Kokoouline
V. Kokoouline
a)
2Department of Physics,
University of Central Florida
, Orlando, Florida 32816, USA
3Laboratoire Aimé Cotton, CNRS, Bât. 505,
Université Paris-Sud
, 91405 Orsay Cedex, France
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a)
Electronic mail: viatcheslav.kokoouline@ucf.edu.
J. Chem. Phys. 136, 224310 (2012)
Article history
Received:
December 19 2011
Accepted:
May 16 2012
Citation
M. Ayouz, I. Mikhailov, D. Babikov, M. Raoult, S. Galtier, O. Dulieu, V. Kokoouline; Potential energy and dipole moment surfaces of HCO− for the search of H− in the interstellar medium. J. Chem. Phys. 14 June 2012; 136 (22): 224310. https://doi.org/10.1063/1.4724096
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