Density functional studies of weak base interactions with hydroxyl groups: models for adsorption complexes of weak bases in microporous materials
Article Abstract:
The vibrational frequencies and interaction energies of several intermolecular complexes were investigated using density functional theory calculations based on the BLYP and Becke3LYP models. To this end, the interaction of weak bases with acidic hydroxyl groups in microporous materials was modeled. Calculated vibrational frequencies, interaction energies and vibrational frequency shifts were compared with experimental results and were found to be consistent with experimental determinations for nitrogen, ethene and acetylene interactions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
User Contributions:
Comment about this article or add new information about this topic:
A wave packet model for electron transfer and its implications for the semiconductor-liquid interface
Article Abstract:
An investigation into the usefulness of various models which are used to examine semiconductor-liquid interface electron transfer is analysed.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Molecular dynamics studies of a dipole in liquid dioxanes. Perturbations of simple oscillations and complex dynamics in the peroxidase-oxidase reaction using magnetic fields
- Abstracts: Theoretical studies of stability and reactivity of C2 hydrocarbon species on Pt clusters, Pt(111), and Pt(211)
- Abstracts: Free energy perturbation study of octanol/water partition coefficients: comparison with continuum GB/SA calculations
- Abstracts: Inelastic scattering of N2 from water ice. Numerical study of a fragile three-dimensional kinetically constrained model