A quantum wavepacket study of three-dimensional Ne-H-2(+) scattering

GOGTAS F., OTURAK H., BULUT N., AKPINAR S., Kokce A.

MOLECULAR PHYSICS, vol.101, no.12, pp.1901-1909, 2003 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 101 Issue: 12
  • Publication Date: 2003
  • Doi Number: 10.1080/0026897031000121280
  • Journal Name: MOLECULAR PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1901-1909
  • Süleyman Demirel University Affiliated: Yes

Abstract

The state-to-state and state-to-all reaction probabilities have been calculated for three-dimensional reactive and inelastic scattering of Ne + H-2(+)(v = 0, j = 0, 1, 2) at zero total angular momentum. The time-dependent Schrodinger equation is solved by means of Fourier grid and discrete variable representation techniques. The inelastic and reactive scattering probabilities for a broad range of energies are calculated. Although the system has an open reactive channel, the results show that a high fraction of the flux is reflected back due to endoergicity and potential barriers leading to inelastic scattering.