A diabatic state model for donor-hydrogen vibrational frequency shifts in hydrogen bonded complexes

McKenzie, Ross H. (2012) A diabatic state model for donor-hydrogen vibrational frequency shifts in hydrogen bonded complexes. Chemical Physics Letters, 535 196-200. doi:10.1016/j.cplett.2012.03.064


Author McKenzie, Ross H.
Title A diabatic state model for donor-hydrogen vibrational frequency shifts in hydrogen bonded complexes
Journal name Chemical Physics Letters   Check publisher's open access policy
ISSN 0009-2614
1873-4448
Publication date 2012-05
Sub-type Article (original research)
DOI 10.1016/j.cplett.2012.03.064
Volume 535
Start page 196
End page 200
Total pages 5
Place of publication Amsterdam, Netherlands
Publisher Elsevier
Collection year 2013
Language eng
Abstract A simple diabatic two-state Hamiltonian is considered which describes hydrogen bonding and proton transfer between a donor (D) and an acceptor (A), including different classes of bonds (weak, low-barrier, and strong). The independent variables are the distance R and the difference in proton affinity ϵ between the donor and acceptor. With only two free parameters the model Hamiltonian gives a quantitative description of experimental data from a wide range of molecular complexes exhibiting correlations between R and ϵ and binding energies, D–H bond lengths, and the frequencies of D–H stretch and bend vibrations. The UV photo-dissociation of strong H-bonded complexes via an excited electronic state with an exalted vibrational frequency is predicted.
Keyword Ab-initio calculations
Proton-transfer
Chemical-reactions
Charge-transfer
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Mathematics and Physics
Official 2013 Collection
 
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