Prediction of the existence of the N2H- molecular anion.
Identifieur interne : 000554 ( France/Analysis ); précédent : 000553; suivant : 000555Prediction of the existence of the N2H- molecular anion.
Auteurs : François Lique [France] ; Philippe Halvick ; Thierry Stoecklin ; Majdi HochlafSource :
- The Journal of chemical physics [ 1089-7690 ] ; 2012.
Abstract
We predict the existence of the N(2)H(-) anion from first principle calculations. We present the three-dimensional potential energy surface and the bound states of the N(2)H(-)/D(-) van der Waals anion. The electronic calculations were performed using state-of-the-art ab initio methods and the nuclear motions were solved using a quantum close-coupling scattering theory. A T-shaped equilibrium structure was found, with a well depth of 349.1 cm(-1), where 18 bound states have been located for N(2)H(-) and 25 for N(2)D(-) for total angular momentum J = 0. We also present the absorption spectra of the N(2)H(-) complex. This anion could be formed after low energy collisions between N(2) and H(-) through radiative association. The importance of this prediction in astrophysics and the possible use of N(2)H(-) as a tracer of N(2) and H(-) in the interstellar medium is discussed.
DOI: 10.1063/1.4730036
PubMed: 22755569
Affiliations:
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We present the three-dimensional potential energy surface and the bound states of the N(2)H(-)/D(-) van der Waals anion. The electronic calculations were performed using state-of-the-art ab initio methods and the nuclear motions were solved using a quantum close-coupling scattering theory. A T-shaped equilibrium structure was found, with a well depth of 349.1 cm(-1), where 18 bound states have been located for N(2)H(-) and 25 for N(2)D(-) for total angular momentum J = 0. We also present the absorption spectra of the N(2)H(-) complex. This anion could be formed after low energy collisions between N(2) and H(-) through radiative association. The importance of this prediction in astrophysics and the possible use of N(2)H(-) as a tracer of N(2) and H(-) in the interstellar medium is discussed.</div></front></TEI><affiliations><list><country><li>France</li></country><region><li>Haute-Normandie</li><li>Région Normandie</li></region><settlement><li>Le Havre</li></settlement></list><tree><noCountry><name sortKey="Halvick, Philippe" sort="Halvick, Philippe" uniqKey="Halvick P" first="Philippe" last="Halvick">Philippe Halvick</name><name sortKey="Hochlaf, Majdi" sort="Hochlaf, Majdi" uniqKey="Hochlaf M" first="Majdi" last="Hochlaf">Majdi Hochlaf</name><name sortKey="Stoecklin, Thierry" sort="Stoecklin, Thierry" uniqKey="Stoecklin T" first="Thierry" last="Stoecklin">Thierry Stoecklin</name></noCountry><country name="France"><region name="Région Normandie"><name sortKey="Lique, Francois" sort="Lique, Francois" uniqKey="Lique F" first="François" last="Lique">François Lique</name></region></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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