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Cited by 298Advanced Chemical Physics StudiesAdvanced Physical and Chemical Molecular InteractionsOrganic Chemistry Cycloaddition Reactions

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Block-Localized Wavefunction (BLW) Method at the Density Functional Theory (DFT) Level

Mo, Yirong, Song, Lingchun, Lin, Yuchun·2007·The Journal of Physical Chemistry A
DOI 10.1021/jp0724065
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Abstract

The block-localized wavefunction (BLW) approach is an ab initio valence bond (VB) method incorporating the efficiency of molecular orbital (MO) theory. It can generate the wavefunction for a resonance structure or diabatic state self-consistently by partitioning the overall electrons and primitive orbitals into several subgroups and expanding each block-localized molecular orbital in only one subspace. Although block-localized molecular orbitals in the same subspace are constrained to be orthogonal (a feature of MO theory), orbitals between different subspaces are generally nonorthogonal (a feature of VB theory). The BLW method is particularly useful in the quantification of the electron delocalization (resonance) effect within a molecule and the charge-transfer effect between molecules. In this paper, we extend the BLW method to the density functional theory (DFT) level and implement the BLW-DFT method to the quantum mechanical software GAMESS. Test applications to the pi conjugation in the planar allyl radical and ions with the basis sets of 6-31G(d), 6-31+G(d), 6-311+G(d,p), and cc-pVTZ show that the basis set dependency is insignificant. In addition, the BLW-DFT method can also be used to elucidate the nature of intermolecular interactions. Examples of pi-cation interactions and solute-solvent interactions will be presented and discussed. By expressing each diabatic state with one BLW, the BLW method can be further used to study chemical reactions and electron-transfer processes whose potential energy surfaces are typically described by two or more diabatic states.

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  • The block localized wavefunction (BLW) approach allows estimation of VRE by localizing certain bonds and disabling interactions between them.

    “The block localized wavefunction (BLW) approach allows the estimation of the VRE by localizing certain bonds and disabling interactions between them [69,70,78,79].”

    From Aromaticity and Antiaromaticity: How to Define Them (2025) · cites this paper as [79]

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Metadata

Authors
Mo, Y., Song, L., & Lin, Y.
Affiliations
  • Western Michigan University (US)
  • Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008
ORCID
Mo, Yirong
Venue
The Journal of Physical Chemistry A
Publisher
American Chemical Society (ACS)
Published
2007-07-26
Volume
111
Issue
34
Pages
8291-8301
ISSN
  • 1089-5639 (ISSN-L)
  • 1520-5215
DOI
10.1021/jp0724065
OpenAlex
W1996403326
Cited by
298
References
0
Citations by year
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FWCI
7.75
Type
journal article
Language
en
Open access
closed
Locations
  • The Journal of Physical Chemistry A (publishedVersion)
  • PubMed (publishedVersion)
Funders
National Institutes of Health
Topics
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
  • Physical Sciences › Chemistry › Organic Chemistry › Organic Chemistry Cycloaddition Reactions
Keywords
valence bond theory, density functional theory, diabatic states, resonance structures, electron delocalization, charge transfer, cation-π interactions, solute-solvent interactions, intermolecular interactions, π-conjugation, allyl radical
MeSH terms
Algorithms, Allyl Compounds, Electrons, Methylamines, Models, Chemical, Quantum Theory, Thermodynamics, Water

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