Ab initio program for treatment of related systems. Transferable quantities of localized molecular orbitals

C. Kozmutza, E. Tfirst, I. Csizmadia

Research output: Chapter in Book/Report/Conference proceedingChapter

3 Citations (Scopus)

Abstract

It is well known that transferability is an important property for the investigation of related systems. In cases when one can define quantities for molecular parts, which are additive and transferable, certain similarities of different molecules can be simply recognized. One-electron properties, as electric moments or kinetic energy contributions derivable from transferable/localized molecular orbitals, are especially useful for the above purpose. In this paper we demostrate, that these quantities are convenient for studying not only extended molecules, but weakly interacting systems as well.

Original languageEnglish
Title of host publicationAdvances in Quantum Chemistry
Pages49-77
Number of pages29
Volume40
Publication statusPublished - 2001

Publication series

NameAdvances in Quantum Chemistry
Volume40
ISSN (Print)00653276

Fingerprint

Molecular orbitals
molecular orbitals
Molecules
electric moments
Kinetic energy
molecules
kinetic energy
Electrons
electrons
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Kozmutza, C., Tfirst, E., & Csizmadia, I. (2001). Ab initio program for treatment of related systems. Transferable quantities of localized molecular orbitals. In Advances in Quantum Chemistry (Vol. 40, pp. 49-77). (Advances in Quantum Chemistry; Vol. 40).

Ab initio program for treatment of related systems. Transferable quantities of localized molecular orbitals. / Kozmutza, C.; Tfirst, E.; Csizmadia, I.

Advances in Quantum Chemistry. Vol. 40 2001. p. 49-77 (Advances in Quantum Chemistry; Vol. 40).

Research output: Chapter in Book/Report/Conference proceedingChapter

Kozmutza, C, Tfirst, E & Csizmadia, I 2001, Ab initio program for treatment of related systems. Transferable quantities of localized molecular orbitals. in Advances in Quantum Chemistry. vol. 40, Advances in Quantum Chemistry, vol. 40, pp. 49-77.
Kozmutza C, Tfirst E, Csizmadia I. Ab initio program for treatment of related systems. Transferable quantities of localized molecular orbitals. In Advances in Quantum Chemistry. Vol. 40. 2001. p. 49-77. (Advances in Quantum Chemistry).
Kozmutza, C. ; Tfirst, E. ; Csizmadia, I. / Ab initio program for treatment of related systems. Transferable quantities of localized molecular orbitals. Advances in Quantum Chemistry. Vol. 40 2001. pp. 49-77 (Advances in Quantum Chemistry).
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