The direct photodissociation of ClNO(S1): An exact three-dimensional wave packet analysis

• DOI: 10.1063/1.461520
• Publication Date: 2002-07-26T12:20:12Z
• Authors: Agathe Untch; Klaus Weide; Reinhard Schinke
• Keywords: Eigenfunction; Potential energy surface

We present the results of a three-dimensional wave packet study on photodissociation ClNO through excitation first singlet state S1. The calculations employ an ab initio potential energy surface depending Cl–N and N–O bond coordinates bending angle. By expanding in terms eigenfunctions NO rotor, time-dependent Schrödinger equation is transformed into coupled set 60 two-dimensional partial differential equations which are solved by discretization grid. yields absorption spectrum all dissociation cross sections for producing fragment particular vibrational–rotational (nj). via S1 relatively fast process necessary propagation time order 50 fs. calculated data agree well with recent experimental results. For time, we can directly compare wavelength dependence single experiment. Our suggest that ClNO(S1) proceeds mainly adiabatically vibrational degree freedom.