Chemical fragmentation in a quantum mechanical treatment of extended covalent systems

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

A review of applications of the concept of chemical fragmentation in the theory of molecular orbitals of large covalent systems is presented. The use of this concept makes it possible to vastly reduce the volume of computations. It is demonstrated that the use of standard molecular parameters, such as the topology or location and composition of the reaction center, substantially simplifies the construction of a reasonable initial wave function and, hence, the solution of the Schrödinger equation. Localized molecular orbitals provide a natural basis for fragmentation and can be extended to describe large building blocks of a covalent system. Systems in which chemical changes are localized on a few atoms, while the others play the role of an electrostatic perturbation can be divided into an active site and an environment; this procedure constitutes the basis of quantum mechanics-molecular mechanics hybrid methods. A complete quantum mechanical treatment of large covalent systems can be performed within the framework of the fragment self-consistent method developed over the past two decades in our laboratory.

Original languageEnglish
Pages (from-to)34-39
Number of pages6
JournalRussian Journal of Physical Chemistry A
Volume74
Issue number1
Publication statusPublished - Jan 2000

Fingerprint

Molecular orbitals
molecular orbitals
fragmentation
Molecular mechanics
Quantum theory
Wave functions
quantum mechanics
Electrostatics
topology
fragments
Topology
wave functions
electrostatics
perturbation
Atoms
Chemical analysis
atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Chemical fragmentation in a quantum mechanical treatment of extended covalent systems. / Náray-Szabó, G.

In: Russian Journal of Physical Chemistry A, Vol. 74, No. 1, 01.2000, p. 34-39.

Research output: Contribution to journalArticle

@article{c576e185840d4e2681757cea6d21a75e,
title = "Chemical fragmentation in a quantum mechanical treatment of extended covalent systems",
abstract = "A review of applications of the concept of chemical fragmentation in the theory of molecular orbitals of large covalent systems is presented. The use of this concept makes it possible to vastly reduce the volume of computations. It is demonstrated that the use of standard molecular parameters, such as the topology or location and composition of the reaction center, substantially simplifies the construction of a reasonable initial wave function and, hence, the solution of the Schr{\"o}dinger equation. Localized molecular orbitals provide a natural basis for fragmentation and can be extended to describe large building blocks of a covalent system. Systems in which chemical changes are localized on a few atoms, while the others play the role of an electrostatic perturbation can be divided into an active site and an environment; this procedure constitutes the basis of quantum mechanics-molecular mechanics hybrid methods. A complete quantum mechanical treatment of large covalent systems can be performed within the framework of the fragment self-consistent method developed over the past two decades in our laboratory.",
author = "G. N{\'a}ray-Szab{\'o}",
year = "2000",
month = "1",
language = "English",
volume = "74",
pages = "34--39",
journal = "Russian Journal of Physical Chemistry A",
issn = "0036-0244",
publisher = "Maik Nauka-Interperiodica Publishing",
number = "1",

}

TY - JOUR

T1 - Chemical fragmentation in a quantum mechanical treatment of extended covalent systems

AU - Náray-Szabó, G.

PY - 2000/1

Y1 - 2000/1

N2 - A review of applications of the concept of chemical fragmentation in the theory of molecular orbitals of large covalent systems is presented. The use of this concept makes it possible to vastly reduce the volume of computations. It is demonstrated that the use of standard molecular parameters, such as the topology or location and composition of the reaction center, substantially simplifies the construction of a reasonable initial wave function and, hence, the solution of the Schrödinger equation. Localized molecular orbitals provide a natural basis for fragmentation and can be extended to describe large building blocks of a covalent system. Systems in which chemical changes are localized on a few atoms, while the others play the role of an electrostatic perturbation can be divided into an active site and an environment; this procedure constitutes the basis of quantum mechanics-molecular mechanics hybrid methods. A complete quantum mechanical treatment of large covalent systems can be performed within the framework of the fragment self-consistent method developed over the past two decades in our laboratory.

AB - A review of applications of the concept of chemical fragmentation in the theory of molecular orbitals of large covalent systems is presented. The use of this concept makes it possible to vastly reduce the volume of computations. It is demonstrated that the use of standard molecular parameters, such as the topology or location and composition of the reaction center, substantially simplifies the construction of a reasonable initial wave function and, hence, the solution of the Schrödinger equation. Localized molecular orbitals provide a natural basis for fragmentation and can be extended to describe large building blocks of a covalent system. Systems in which chemical changes are localized on a few atoms, while the others play the role of an electrostatic perturbation can be divided into an active site and an environment; this procedure constitutes the basis of quantum mechanics-molecular mechanics hybrid methods. A complete quantum mechanical treatment of large covalent systems can be performed within the framework of the fragment self-consistent method developed over the past two decades in our laboratory.

UR - http://www.scopus.com/inward/record.url?scp=0034341937&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0034341937&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0034341937

VL - 74

SP - 34

EP - 39

JO - Russian Journal of Physical Chemistry A

JF - Russian Journal of Physical Chemistry A

SN - 0036-0244

IS - 1

ER -