Time-dependent wavepacket calculations for the system on a LEPS surface: inelastic and reactive probabilities

Abstract

A time-dependent wavepacket program has been used to determine rotationally and vibrationally inelastic and reactive probabilities for collisions between a N atom and a N₂ molecule in their ground electronic states (⁴S and

respectively). The calculation is performed on a single LEPS surface and therefore any spin effects (expected to be negligibly small) are neglected. Complete rovibrational product state resolution is achieved. The collision is found to be to a large extent vibrationally adiabatic, while there is significant mixing of rotational states. An interesting interference effect is observed.

Notes

e-mail: [email protected]

e-mail: [email protected]

e-mail: [email protected]

The energy associated with the vibrational levels of N₂ are ϵ₀ = 0.146 eV, ϵ₁ = 0.433 eV, ϵ₂ = 0.717 eV, ϵ₃ = 0.997 eV, ϵ₄ = 1.27 eV and ϵ₅ = 1.543 eV.

Additional information

Notes on contributors

Antonio Laganà ‡

e-mail: [email protected] e-mail: [email protected]