TY - JOUR
T1 - Perturbational molecular orbital theory in matrix form
AU - Rincón, Luis
N1 - Funding Information:
This research was supported by FONACIT through the Computational Catalysis Project (Grant G-97000667).
PY - 2005/10/24
Y1 - 2005/10/24
N2 - The Perturbational Molecular Orbital (PMO) theory for non-degenerate Hamiltonian is presented in matrix notation. As a consequence of this formulation, a practical algorithm to obtain analytical and numerical expressions up to any order is described. Degenerate perturbation theory is also discussed in the context of the present formulation of PMO theory. A simpler two state problem is examined to illustrate the convergence of the PMO expansion. Finaly, an heuristic convergence criterion is presented.
AB - The Perturbational Molecular Orbital (PMO) theory for non-degenerate Hamiltonian is presented in matrix notation. As a consequence of this formulation, a practical algorithm to obtain analytical and numerical expressions up to any order is described. Degenerate perturbation theory is also discussed in the context of the present formulation of PMO theory. A simpler two state problem is examined to illustrate the convergence of the PMO expansion. Finaly, an heuristic convergence criterion is presented.
KW - Molecular orbital-LCAO
KW - Perturbational molecular orbital theory
KW - Rayleigh-Schrödinger perturbation theory in matrix form
UR - http://www.scopus.com/inward/record.url?scp=26044471817&partnerID=8YFLogxK
U2 - 10.1016/j.theochem.2005.04.032
DO - 10.1016/j.theochem.2005.04.032
M3 - Artículo
AN - SCOPUS:26044471817
SN - 0166-1280
VL - 731
SP - 213
EP - 217
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 1-3
ER -