Perturbational molecular orbital theory in matrix form

Luis Rincón

doi:10.1016/j.theochem.2005.04.032

Perturbational molecular orbital theory in matrix form

Luis Rincón^*

^*Corresponding author for this work

Universidad de los Andes Mérida

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	213-217
Number of pages	5
Journal	Journal of Molecular Structure: THEOCHEM
Volume	731
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2005.04.032
State	Published - 24 Oct 2005
Externally published	Yes

Keywords

Molecular orbital-LCAO
Perturbational molecular orbital theory
Rayleigh-Schrödinger perturbation theory in matrix form

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10.1016/j.theochem.2005.04.032

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title = "Perturbational molecular orbital theory in matrix form",

abstract = "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.",

keywords = "Molecular orbital-LCAO, Perturbational molecular orbital theory, Rayleigh-Schr{\"o}dinger perturbation theory in matrix form",

author = "Luis Rinc{\'o}n",

note = "Funding Information: This research was supported by FONACIT through the Computational Catalysis Project (Grant G-97000667).",

year = "2005",

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doi = "10.1016/j.theochem.2005.04.032",

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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 - https://www.scopus.com/pages/publications/26044471817

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 -

Perturbational molecular orbital theory in matrix form

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Keywords

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