Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9577908 | Chemical Physics Letters | 2005 | 9 Pages |
Abstract
A general expression for the nonrelativistic Hamiltonian for n-electron and Nμ-center molecules with S, P and higher angular momentum states is straightforward derived using the chain rule. The kinetic energy part is transformed into the interparticle distance coordinates riμ, rij, and internal polar angles θiμ, and Ïiμ of the electrons with respect to every nucleus. This form of the Hamiltonian is appropriate to obtain the matrix elements in molecular calculations using wave functions as HF and CI with Slater orbitals, Hylleraas-CI, Hylleraas and explicitly correlated wave functions (ECG).
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
MarÃa Belén Ruiz, Robert Schumann,