Literature DB >> 28522878

The Photodissociation of HCN and HNC: Effects on the HNC/HCN Abundance Ratio in the Interstellar Medium.

Alfredo Aguado1, Octavio Roncero2, Alexandre Zanchet2, Marcelino Agúndez3, José Cernicharo3.   

Abstract

The impact of the photodissociation of HCN and HNC isomers is analyzed in different astrophysical environments. For this purpose, the individual photodissociation cross section of HCN and HNC isomers have been calculated in the 7-13.6 eV photon energy range for a temperature of 10 K. These calculations are based on the ab initio calculation of three-dimensional adiabatic potential energy surfaces of the 21 lower electronic states. The cross sections are then obtained using a quantum wave packet calculation of the rotational transitions needed to simulate a rotational temperature of 10 K. The cross section calculated for HCN shows significant differences with respect to the experimental one, and this is attributed to the need of considering non-adiabatic transitions. Ratios between the photodissociation rates of HCN and HNC under different ultraviolet radiation fields have been computed by renormalizing the rates to the experimental one. It is found that HNC is photodissociated faster than HCN by a factor of 2.2, for the local interstellar radiation field, and 9.2, for the solar radiation field at 1 au. We conclude that to properly describe the HNC/HCN abundance ratio in astronomical environments illuminated by an intense ultraviolet radiation field it is necessary to use different photodissociation rates for each of the two isomers, obtained by integrating the product of the photodissociation cross sections and ultraviolet radiation field over the relevant wavelength range.

Entities:  

Year:  2017        PMID: 28522878      PMCID: PMC5433558          DOI: 10.3847/1538-4357/aa63ee

Source DB:  PubMed          Journal:  Astrophys J        ISSN: 0004-637X            Impact factor:   5.874


  7 in total

1.  Quantum approaches for the insertion dynamics of the H+ + D2 and D+ + H2 reactive collisions.

Authors:  Tomas González-Lezana; Alfredo Aguado; Miguel Paniagua; O Roncero
Journal:  J Chem Phys       Date:  2005-11-15       Impact factor: 3.488

2.  New double many-body expansion potential energy surface for ground-state HCN from a multiproperty fit to accurate ab initio energies and rovibrational calculations.

Authors:  A J C Varandas; S P J Rodrigues
Journal:  J Phys Chem A       Date:  2006-01-19       Impact factor: 2.781

3.  Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B-Ne, and Al-Ar.

Authors:  Kirk A Peterson; Thomas B Adler; Hans-Joachim Werner
Journal:  J Chem Phys       Date:  2008-02-28       Impact factor: 3.488

4.  Differential cross sections and product rotational polarization in A + BC reactions using wave packet methods: H+ + D2 and Li + HF examples.

Authors:  A Zanchet; O Roncero; T González-Lezana; A Rodríguez-López; A Aguado; C Sanz-Sanz; S Gómez-Carrasco
Journal:  J Phys Chem A       Date:  2009-12-31       Impact factor: 2.781

5.  The rotational excitation of the interstellar HNC by para- and ortho-H2.

Authors:  Fabien Dumouchel; Jacek Kłos; François Lique
Journal:  Phys Chem Chem Phys       Date:  2011-02-04       Impact factor: 3.676

6.  A study of the physics and chemistry of TMC-1.

Authors:  P Pratap; J E Dickens; R L Snell; M P Miralles; E A Bergin; W M Irvine; F P Schloerb
Journal:  Astrophys J       Date:  1997-09-10       Impact factor: 5.874

7.  Photodissociation of HCN and HNC isomers in the 7-10 eV energy range.

Authors:  Aurelie Chenel; Octavio Roncero; Alfredo Aguado; Marcelino Agúndez; José Cernicharo
Journal:  J Chem Phys       Date:  2016-04-14       Impact factor: 3.488

  7 in total
  3 in total

1.  Origin band of the first photoionizing transition of hydrogen isocyanide.

Authors:  Bérenger Gans; Gustavo A Garcia; Séverine Boyé-Péronne; Stephen T Pratt; Jean-Claude Guillemin; Alfredo Aguado; Octavio Roncero; Jean-Christophe Loison
Journal:  Phys Chem Chem Phys       Date:  2019-01-30       Impact factor: 3.676

2.  Peering into the dark (ages) with low-frequency space interferometers: Using the 21-cm signal of neutral hydrogen from the infant universe to probe fundamental (Astro)physics.

Authors:  Léon V E Koopmans; Rennan Barkana; Mark Bentum; Gianni Bernardi; Albert-Jan Boonstra; Judd Bowman; Jack Burns; Xuelei Chen; Abhirup Datta; Heino Falcke; Anastasia Fialkov; Bharat Gehlot; Leonid Gurvits; Vibor Jelić; Marc Klein-Wolt; Joseph Lazio; Daan Meerburg; Garrelt Mellema; Florent Mertens; Andrei Mesinger; André Offringa; Jonathan Pritchard; Benoit Semelin; Ravi Subrahmanyan; Joseph Silk; Cathryn Trott; Harish Vedantham; Licia Verde; Saleem Zaroubi; Philippe Zarka
Journal:  Exp Astron (Dordr)       Date:  2021-09-03       Impact factor: 2.012

3.  Molecular Structure Optimization Based on Electrons-Nuclei Quantum Dynamics Computation.

Authors:  Hirotoshi Hirai; Takahiro Horiba; Soichi Shirai; Keita Kanno; Keita Omiya; Yuya O Nakagawa; Sho Koh
Journal:  ACS Omega       Date:  2022-06-02
  3 in total

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