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Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields
Abstract
We present an alternative approach to the derivation of scaled quantum mechanical (SQM) force fields involving the direct scaling of individual primitive valence force constants from a full set of redundant valence coordinates. Our approach is completely general and more flexible than previous SQM schemes. Optimal scaling factors for various primitive stretching, bending, and torsional force constants are derived from a training set of 30 molecules containing C, O, N, H, and Cl and used to scale force constants for a further 30 molecules. Calculated vibrational frequencies are compared with experimental values for over 1500 fundamentals. Using the hybrid three-parameter B3-LYP density functional with the split-valence 6-31G* basis set, our scaling procedure gives an average error of less than 8.5 cm -1 in the scaled frequencies. The average percentage error is under 1%.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Cited by
Uncertainties in Scaling Factors for ab Initio Vibrational Frequencies
Irikura, K. K., Johnson, R. D., & Kacker, R. N. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp052793n · Cited by 498
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Barone, V., Biczysko, M., & Bloino, J. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c3cp53413h · Cited by 461
Huang, Y., Wang, Y., Alexandre, M. R., Lee, T., Rose-Petruck, C., Fuller, M., & Pizzarello, S. (2005) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2004.07.030 · Cited by 150
Metadata
- Authors
- Baker, J., Jarzecki, A. A., & Pulay, P.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 1998-02-01
- Volume
- 102
- Issue
- 8
- Pages
- 1412-1424
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2064838673
- Cited by
- 528
- References
- 2
- FWCI
- 6.38
- Type
- journal article
- Language
- en
- Open access
- closed
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- Baker, J., Jarzecki, A. A., & Pulay, P. (1998). Direct Scaling of Primitive Valence Force Constants: An Alternative Approach to Scaled Quantum Mechanical Force Fields. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp980038m
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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