Literature DB >> 19485447

Rotational excitation and de-excitation of C(2)(X 1Sigma(g)+) by para-H(2)(j = 0).

F Najar1, D Ben Abdallah, N Jaidane, Z Ben Lakhdar, G Chambaud, M Hochlaf.   

Abstract

For the van der Waals C(2)(X (1)Sigma(g)(+))-H(2) molecular system, we generated a new ab initio potential energy surface (PES). We mapped this PES at the multireference internally contracted configuration-interaction method including the Davidson correction together with a large diffuse basis set. Then, we incorporated our PES into quantum scattering calculations at the close coupling and infinite order sudden approximation methods to cover collision energies ranging from 0.1 up to 4000 cm(-1). After Boltzmann thermal averaging, rate coefficients for temperatures of up to 1000 K are deduced. Discrepancies between our new rates and those computed previously are noticed. This should induce deviations in astrophysical modeling.

Entities:  

Year:  2009        PMID: 19485447     DOI: 10.1063/1.3137583

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  2 in total

Review 1.  Observation of quantum dynamical resonances in near cold inelastic collisions of astrophysical molecules.

Authors:  Michel Costes; Christian Naulin
Journal:  Chem Sci       Date:  2016-01-07       Impact factor: 9.825

2.  Rotational excitation of C2(X1Σg +) by para- and ortho-H2.

Authors:  Faouzi Najar; Yulia Kalugina
Journal:  RSC Adv       Date:  2020-02-27       Impact factor: 4.036

  2 in total

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