A simplified procedure for obtaining matrix elements in the diatomics in molecules scheme is presented. An essential advantage in this approach is that it avoids partitioning the antisymmetrizer. This allows the components of the valence bond wave functions, i.e., determinants, to be used as fundamental quantities and leads to a transparent method of obtaining matrix elements of the atomic and diatomic Hamiltonians. Two examples, one with five electrons and five nuclei and one with six electrons and five nuclei, are formally treated.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry