Bond orders and valencies from ab initio wavefunctions: Application to prototypical molecules and to the characterization of solitons in polyenes

Hugo O. Villar, Michel Dupuis

Research output: Contribution to journalArticle

59 Citations (Scopus)

Abstract

Recent improved definitions of bond order and valencies are reviewed. Extensive tests of the determination of these properties from ab initio wavefunctions are reported, using prototypical molecules, such as methyl radical, ethylene, acetylene, water and hydrogen fluoride. The extension of these definitions to the unrestricted Hartree-Fock and post Hartree-Fock levels of theory are discussed. The concepts are applied to the study of charge carrier defects in large polyene molecules. Post Hartree-Fock calculations are carried out at the MC SCF level of theory using a complete π active space for the C5H7, C7H9, C9H11 and C11H13 radicals. The fully optimized structures are reported and their electronic properties analyzed in terms of bond orders.

Original languageEnglish
Pages (from-to)59-66
Number of pages8
JournalChemical Physics Letters
Volume142
Issue number1-2
DOIs
Publication statusPublished - Dec 4 1987

Fingerprint

Polyenes
Wave functions
Solitons
fluorides
solitary waves
Hydrofluoric Acid
Acetylene
Molecules
Charge carriers
Electronic properties
molecules
hydrofluoric acid
acetylene
Defects
self consistent fields
Water
charge carriers
ethylene
defects
electronics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

@article{c5f570a251514c58b762d710972aa2a1,
title = "Bond orders and valencies from ab initio wavefunctions: Application to prototypical molecules and to the characterization of solitons in polyenes",
abstract = "Recent improved definitions of bond order and valencies are reviewed. Extensive tests of the determination of these properties from ab initio wavefunctions are reported, using prototypical molecules, such as methyl radical, ethylene, acetylene, water and hydrogen fluoride. The extension of these definitions to the unrestricted Hartree-Fock and post Hartree-Fock levels of theory are discussed. The concepts are applied to the study of charge carrier defects in large polyene molecules. Post Hartree-Fock calculations are carried out at the MC SCF level of theory using a complete π active space for the C5H7, C7H9, C9H11 and C11H13 radicals. The fully optimized structures are reported and their electronic properties analyzed in terms of bond orders.",
author = "Villar, {Hugo O.} and Michel Dupuis",
year = "1987",
month = "12",
day = "4",
doi = "10.1016/0009-2614(87)87250-0",
language = "English",
volume = "142",
pages = "59--66",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "1-2",

}

TY - JOUR

T1 - Bond orders and valencies from ab initio wavefunctions

T2 - Application to prototypical molecules and to the characterization of solitons in polyenes

AU - Villar, Hugo O.

AU - Dupuis, Michel

PY - 1987/12/4

Y1 - 1987/12/4

N2 - Recent improved definitions of bond order and valencies are reviewed. Extensive tests of the determination of these properties from ab initio wavefunctions are reported, using prototypical molecules, such as methyl radical, ethylene, acetylene, water and hydrogen fluoride. The extension of these definitions to the unrestricted Hartree-Fock and post Hartree-Fock levels of theory are discussed. The concepts are applied to the study of charge carrier defects in large polyene molecules. Post Hartree-Fock calculations are carried out at the MC SCF level of theory using a complete π active space for the C5H7, C7H9, C9H11 and C11H13 radicals. The fully optimized structures are reported and their electronic properties analyzed in terms of bond orders.

AB - Recent improved definitions of bond order and valencies are reviewed. Extensive tests of the determination of these properties from ab initio wavefunctions are reported, using prototypical molecules, such as methyl radical, ethylene, acetylene, water and hydrogen fluoride. The extension of these definitions to the unrestricted Hartree-Fock and post Hartree-Fock levels of theory are discussed. The concepts are applied to the study of charge carrier defects in large polyene molecules. Post Hartree-Fock calculations are carried out at the MC SCF level of theory using a complete π active space for the C5H7, C7H9, C9H11 and C11H13 radicals. The fully optimized structures are reported and their electronic properties analyzed in terms of bond orders.

UR - http://www.scopus.com/inward/record.url?scp=0002549287&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0002549287&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(87)87250-0

DO - 10.1016/0009-2614(87)87250-0

M3 - Article

AN - SCOPUS:0002549287

VL - 142

SP - 59

EP - 66

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-2

ER -