The DOI matches its Crossref record; 20 of the 20 references it cites were found in a registry or an index.
Anharmonic vibrational properties by a fully automated second-order perturbative approach
Abstract
This paper describes the implementation of a fully automated code for the building of anharmonic force constants and their use in a second-order perturbative evaluation of vibrorotational parameters. Next, a number of test applications are discussed, which show the strengths and limits of various computational levels.
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Citations
Cites
Exploring chemistry with electronic structure methods
Foresman, J. B., & Frisch, Æ. (1993) · Cited by 5,406
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The self-consistent-field approach to polyatomic vibrations
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Carter, S., Culik, S. J., & Bowman, J. M. (1997) · The Journal of Chemical Physics · doi:10.1063/1.474210 · Cited by 564
Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation
Barone, V. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1637580 · Cited by 533
Self-citationClabo, D. A., Allen, W. D., Remington, R. B., Yamaguchi, Y., & Schaefer, H. F. (1988) · Chemical Physics · doi:10.1016/0301-0104(88)87271-9 · Cited by 488
The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations
Martin, J. M. L., Lee, T. J., Taylor, P. R., & François, J.-P. (1995) · The Journal of Chemical Physics · doi:10.1063/1.469681 · Cited by 437
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Electronic states of azabenzenes and azanaphthalenes: A revised and extended critical review
Innes, K. K., Ross, I. G., & Moomaw, W. R. (1988) · Journal of Molecular Spectroscopy · doi:10.1016/0022-2852(88)90343-8 · Cited by 368
Anharmonic force fields from analytic second derivatives: Method and application to methyl bromide
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Cited by
Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667
Baiardi, A., Bloino, J., & Barone, V. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct400450k · Cited by 423
Self-citationBaiardi, A., & Reiher, M. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5129672 · Cited by 306
Liu, Q., Tossell, J. A., & Liu, Y. (2010) · Geochimica et Cosmochimica Acta · doi:10.1016/j.gca.2010.09.014 · Cited by 105
Prospects of quantum computing for molecular sciences
Liu, H., Low, G. H., Steiger, D. S., Häner, T., Reiher, M., & Troyer, M. (2022) · Materials Theory · doi:10.1186/s41313-021-00039-z · Cited by 73
Metadata
- Authors
- Barone, V.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2004-12-14
- Volume
- 122
- Issue
- 1
- Pages
- 14108-14108
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2160665666
- Cited by
- 1,649
- References
- 20
- FWCI
- 16.32
- Type
- journal article
- Language
- en
- Open access
- closed
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
