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Hartree–Fock second derivatives and electric field properties in a solvent reaction field: Theory and application
Abstract
A compact formalism for the second and third derivatives of the Hartree–Fock energy in the presence of an Onsager solvent reaction field is presented. All three standard algorithms (MO, AO, and direct) are extended to include the reaction field in a unified way. Predictions of the infrared spectrum of formaldehyde in a variety of solvents and of solvent-induced shifts in carbonyl stretching frequencies are presented along with the results of new measurements. As for the gas-phase case, analytical second derivatives are far more efficient than numerical ones. The reaction field provides very good predictions of solvent effects at negligible computational cost.
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Citations
Cited by
Foresman, J. B., Keith, T. A., Wiberg, K. B., Snoonian, J., & Frisch, M. J. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp960488j · Cited by 1,257
Self-citationBrovarets, O. O., & Hovorun, D. M. (2014) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2012.755795 · Cited by 148
Brovarets’, O. O., & Hovorun, D. M. (2014) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2013.822829 · Cited by 96
Zhang, Y., Li, Z.-S., Wu, J. Y., Sun, M., Zheng, Q.-C., & Sun, C.-C. (2004) · Biochemical and Biophysical Research Communications · doi:10.1016/j.bbrc.2004.10.044 · Cited by 17
Metadata
- Authors
- Wong, M. W., Wiberg, K. B., & Frisch, M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1991-12-15
- Volume
- 95
- Issue
- 12
- Pages
- 8991-8998
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2069456714
- Cited by
- 368
- References
- 0
- FWCI
- 5.94
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Hartree–Fock second derivatives and electric field properties in a solvent reaction field: Theory and application. https://app.cochat.ai/papers/10.1063/1.461230
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- Wong, M. W., Wiberg, K. B., & Frisch, M. (1991). Hartree–Fock second derivatives and electric field properties in a solvent reaction field: Theory and application. The Journal of Chemical Physics. https://doi.org/10.1063/1.461230
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