Title

Potential energy and dipole moment surfaces of HCO- for the search of H- in the interstellar medium

Authors

Authors

M. Ayouz; I. Mikhailov; D. Babikov; M. Raoult; S. Galtier; O. Dulieu;V. Kokoouline

Comments

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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-. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4724096]

Journal Title

Journal of Chemical Physics

Volume

136

Issue/Number

22

Publication Date

1-1-2012

Document Type

Article

Language

English

First Page

9

WOS Identifier

WOS:000305268500021

ISSN

0021-9606

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