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Polyatomic radiative association by quasiclassical trajectory calculations: Formation of HCN and HNC molecules in H + CN collisions

Journal of Chemical Physics, ISSN: 1089-7690, Vol: 159, Issue: 14
2023
  • 1
    Citations
  • 0
    Usage
  • 4
    Captures
  • 2
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    1
  • Captures
    4
  • Mentions
    2
    • News Mentions
      2
      • News
        2

Most Recent News

New Chemical Physics Findings from University of Leuven (KU Leuven) Discussed (Polyatomic Radiative Association By Quasiclassical Trajectory Calculations: Formation of Hcn and Hnc Molecules In H Plus Cn Collisions)

2023 NOV 20 (NewsRx) -- By a News Reporter-Staff News Editor at Chemicals & Chemistry Daily Daily -- Investigators publish new report on Chemical Physics.

Article Description

We have developed the polyatomic extension of the established [M. Gustafsson, J. Chem. Phys. 138, 074308 (2013)] classical theory of radiative association in the absence of electronic transitions. The cross section and the emission spectrum of the process is calculated by a quasiclassical trajectory method combined with the classical Larmor formula which can provide the radiated power in collisions. We have also proposed a Monte Carlo scheme for efficient computation of ro-vibrationally quantum state resolved cross sections for radiative association. Besides the method development, the global potential energy and dipole surfaces for H + CN collisions have been calculated and fitted to test our polyatomic semiclassical method.

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