Vibrational spectra and scaled quantum-mechanical molecular force fields
- 13 June 2001
- journal article
- Published by Elsevier in Journal of Molecular Structure
- Vol. 567-568, 217-230
- https://doi.org/10.1016/s0022-2860(01)00555-5
Abstract
No abstract availableThis publication has 49 references indexed in Scilit:
- Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated DibenzodioxinsJournal of the American Chemical Society, 1995
- Transferable Scaling Factors for Density Functional Derived Vibrational Force FieldsThe Journal of Physical Chemistry, 1995
- MP2/6-31G//MP2/6-31G Vibrational Assignments of the s-trans and s-cis Rotamers of 2-Fluoropropenoyl Fluoride, CH2:CFCF:OThe Journal of Physical Chemistry, 1994
- Comparison and Scaling of Hartree-Fock and Density Functional Harmonic Force Fields. 1. Formamide MonomerThe Journal of Physical Chemistry, 1994
- An MP2/6-31G*//MP2/6-31G* vibrational analysis of s-trans- and s-cis-acryloyl fluoride, CH2=CH-CF=OThe Journal of Physical Chemistry, 1994
- The harmonic force field of benzene. A local density functional studyThe Journal of Chemical Physics, 1993
- Basis set dependence ofab-initio calculated vibration frequenciesInternational Journal of Quantum Chemistry, 1993
- Approximate density functional theory as a practical tool in molecular energetics and dynamicsChemical Reviews, 1991
- Effect of basic set quality and electron correlation on the scale factors of a harmonic force fieldJournal of Computational Chemistry, 1990
- Note on an Approximation Treatment for Many-Electron SystemsPhysical Review B, 1934