Sinc wave packets: New form of wave packet for time-dependent quantum mechanical reactive scattering calculations

A new form of wave packet, the sinc wave packet, is defined. The wave packet has some advantages for use in time-dependent quantum mechanical reactive scattering calculations. These advantages consist of the fact that it possesses a reasonable constant amplitude over a range of momenta or energies. Quantum mechanical calculations undertaken using such a wave packet will therefore result in a more even-handed treatment of all the energies within the range of energies treated by the calculation. Test calculations demonstrate that the new sinc wave packets always yield slightly more accurate results than equivalent Gaussian wave packets. They are also easier to use because the range of energies they effectively cover may be more easily assessed. (C) 2003 Wiley Periodicals, Inc.