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Anharmonic force constant calculations
Abstract
The relationship of the anharmonic force constants in curvilinear internal coordinates to the observed vibration-rotation spectrum of a molecule is reviewed. A simplified method of setting up the required non-linear coordinate transformations is described: this makes use of an L tensor, which is a straightforward generalization of the L matrix used in the customary description of harmonic force constant calculations. General formulae for the L tensor elements, in terms of the familiar L matrix elements, are presented. The use of non-linear symmetry coordinates and redundancies are described. Sample calculations on the water and ammonia molecules are reported.
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Citations
Cited by
Reimers, J. R. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1412875 · Cited by 687
Scheiner, A. C., Scuseria, G. E., Rice, J. E., Lee, T. J., & Schaefer, H. F. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453655 · Cited by 408
Allen, W. D., Yamaguchi, Y., Császár, A. G., Clabo, D. A., Remington, R. B., & Schaefer, H. F. (1990) · Chemical Physics · doi:10.1016/0301-0104(90)87051-c · Cited by 323
Bound electronic states X1Σ+, a3Π and A1Π of C2B-
Le´onard, C., Rosmus, P., Wyss, M., & Maier, J. P. (1999) · Physical Chemistry Chemical Physics · doi:10.1039/a901069f · Cited by 11
Metadata
- Authors
- Hoy, A. R., Mills, I. M., & Strey, G.
- Venue
- Molecular Physics
- Publisher
- Informa UK Limited
- Published
- 1972-12
- Volume
- 24
- Issue
- 6
- Pages
- 1265-1290
- ISSN
- 0026-8976 (ISSN-L)
- 1362-3028
- OpenAlex
- W2123625178
- Cited by
- 955
- References
- 0
- FWCI
- 4.48
- Type
- journal article
- Language
- en
- Open access
- closed
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- Hoy, A. R., Mills, I. M., & Strey, G. (1972). Anharmonic force constant calculations. Molecular Physics. https://doi.org/10.1080/00268977200102361
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