Journal of Chemical Physics, Vol.100, No.5, 3662-3671, 1994
Variational-Principles for the Time-Independent Wave-Packet-Schrodinger and Wave-Packet-Lippmann-Schwinger Equations
Several variational principles, whose Euler equations are the recently derived time-independent wave-packet-Schrodinger or wave-packet-Lippmann-Schwinger equations, are presented. A particularly attractive wave-packet-Kohn variational principle for either the T- or S-matrix is given which yields inhomogeneous algebraic equations whose "universal inhomogeneity" does not depend explicitly on the collision energy. The validity of the approach is demonstrated with calculations for two simple one dimensional scattering problems and for the collinear H+H-2 reactive scattering problem.
Keywords:DISCRETE VARIABLE REPRESENTATION;POTENTIAL-ENERGY SURFACE;SCATTERING CALCULATIONS;QUANTUM SCATTERING;MATRIX;COLLISIONS;ACCURATE;VERSION;H-3