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

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

MOLECULAR PHYSICS, cilt.101, ss.1901-1909, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 101 Konu: 12
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1080/0026897031000121280
  • Dergi Adı: MOLECULAR PHYSICS
  • Sayfa Sayıları: ss.1901-1909

Özet

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.