Perturbational crystal orbital theory in matrix form

Luis Rincón; Omar Quintanilla; Lissette Alarcon; Rafael Almeida

doi:10.1016/j.comptc.2011.01.004

Perturbational crystal orbital theory in matrix form

Luis Rincón^*
, Omar Quintanilla
, Lissette Alarcon
, Rafael Almeida

^*Corresponding author for this work

Universidad de los Andes Mérida

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

Abstract

In this paper a formalism, called perturbational crystal orbital theory, is proposed and examined. This formalism is based on a recent formulation of the perturbational molecular orbital theory in matrix form, and could be considered as an extension of it to periodic lattices. The perturbational crystal orbital theory is applied to the study of the energy band changes due to geometrical and electronegative perturbations of a 1D lattice. For these cases, the exact results are compared with those obtained by applying the proposed formalism up to second order, and a discussion of those results is carried out.

Original language	English
Pages (from-to)	269-276
Number of pages	8
Journal	Computational and Theoretical Chemistry
Volume	964
Issue number	1-3
DOIs	https://doi.org/10.1016/j.comptc.2011.01.004
State	Published - Mar 2011
Externally published	Yes

Keywords

Crystal orbital
Electronegative perturbation
Geometrical perturbation
Perturbational molecular orbital theory
Tight-binding approximation

Access to Document

10.1016/j.comptc.2011.01.004

Cite this

@article{557eeba1e64d47d286a6ab99e3515bf4,

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

abstract = "In this paper a formalism, called perturbational crystal orbital theory, is proposed and examined. This formalism is based on a recent formulation of the perturbational molecular orbital theory in matrix form, and could be considered as an extension of it to periodic lattices. The perturbational crystal orbital theory is applied to the study of the energy band changes due to geometrical and electronegative perturbations of a 1D lattice. For these cases, the exact results are compared with those obtained by applying the proposed formalism up to second order, and a discussion of those results is carried out.",

keywords = "Crystal orbital, Electronegative perturbation, Geometrical perturbation, Perturbational molecular orbital theory, Tight-binding approximation",

author = "Luis Rinc{\'o}n and Omar Quintanilla and Lissette Alarcon and Rafael Almeida",

note = "Funding Information: This work has been supported by a grant of the CDCHT of the Universidad de los Andes (Grant No. C-127-02-08-C ).",

year = "2011",

month = mar,

doi = "10.1016/j.comptc.2011.01.004",

language = "Ingl{\'e}s",

volume = "964",

pages = "269--276",

journal = "Computational and Theoretical Chemistry",

issn = "2210-271X",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

T1 - Perturbational crystal orbital theory in matrix form

AU - Rincón, Luis

AU - Quintanilla, Omar

AU - Alarcon, Lissette

AU - Almeida, Rafael

N1 - Funding Information: This work has been supported by a grant of the CDCHT of the Universidad de los Andes (Grant No. C-127-02-08-C ).

PY - 2011/3

Y1 - 2011/3

N2 - In this paper a formalism, called perturbational crystal orbital theory, is proposed and examined. This formalism is based on a recent formulation of the perturbational molecular orbital theory in matrix form, and could be considered as an extension of it to periodic lattices. The perturbational crystal orbital theory is applied to the study of the energy band changes due to geometrical and electronegative perturbations of a 1D lattice. For these cases, the exact results are compared with those obtained by applying the proposed formalism up to second order, and a discussion of those results is carried out.

AB - In this paper a formalism, called perturbational crystal orbital theory, is proposed and examined. This formalism is based on a recent formulation of the perturbational molecular orbital theory in matrix form, and could be considered as an extension of it to periodic lattices. The perturbational crystal orbital theory is applied to the study of the energy band changes due to geometrical and electronegative perturbations of a 1D lattice. For these cases, the exact results are compared with those obtained by applying the proposed formalism up to second order, and a discussion of those results is carried out.

KW - Crystal orbital

KW - Electronegative perturbation

KW - Geometrical perturbation

KW - Perturbational molecular orbital theory

KW - Tight-binding approximation

UR - https://www.scopus.com/pages/publications/84855302868

U2 - 10.1016/j.comptc.2011.01.004

DO - 10.1016/j.comptc.2011.01.004

M3 - Artículo

AN - SCOPUS:84855302868

SN - 2210-271X

VL - 964

SP - 269

EP - 276

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

IS - 1-3

ER -

Perturbational crystal orbital theory in matrix form

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this