publication . Article . Other literature type . 1992

A novel discrete variable representation for quantum mechanical reactive scattering via the S-matrix Kohn method

Daniel T. Colbert; William H. Miller;
Open Access
  • Published: 01 Feb 1992
Abstract
A novel discrete variable representation (DVR) is introduced for use as the L2 basis of the S‐matrix version of the Kohn variational method [Zhang, Chu, and Miller, J. Chem. Phys. 88, 6233 (1988)] for quantum reactive scattering. (It can also be readily used for quantum eigenvalue problems.) The primary novel feature is that this DVR gives an extremely simple kinetic energy matrix (the potential energy matrix is diagonal, as in all DVRs) which is in a sense ''universal,'' i.e., independent of any explicit reference to an underlying set of basis functions; it can, in fact, be derived as an infinite limit using different basis functions. An energy truncation proce...
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