Authors

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

Comments

Authors: contact us about adding a copy of your work at [email protected]

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

Language

English

First Page

9

WOS Identifier

WOS:000305268500021

ISSN

0021-9606

Download

Share

COinS
 

Accessibility Statement

This item was created or digitized prior to April 24, 2027, or is a reproduction of legacy media created before that date. It is preserved in its original, unmodified state specifically for research, reference, or historical recordkeeping. In accordance with the ADA Title II Final Rule, the University Libraries provides accessible versions of archival materials upon request. To request an accommodation for this item, please submit an accessibility request form.