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Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I
Abstract
General expressions for the force constants and dipole-moment derivatives of molecules are derived, and the problems arising in their practical application are reviewed. Great emphasis is placed on the use of the Hartree–Fock function as an approximate wavefunction, and a number of its properties are discussed and re-emphasised. The main content of this paper is the development of a perturbed Hartree–Fock theory that makes possible the direct calculation of force constants and dipole-moment derivatives from SCF–MO wavefunctions. Essentially the theory yields ∂φi / ∂RJα, the derivative of an MO with respect to a nuclear coordinate.
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Citations
Cited by
Neese, F. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1540619 · Cited by 384
Derivative studies in hartree-fock and møller-plesset theories
Pople, J. A., Krishnan, R., Schlegel, H. B., & Binkley, J. S. (2009) · International Journal of Quantum Chemistry · doi:10.1002/qua.560160825 · Cited by 317
Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
Park, J. W., Al-Saadon, R., MacLeod, M. K., Shiozaki, T., & Vlaisavljevich, B. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00496 · Cited by 155
Metadata
- Authors
- Gerratt, J., & Mills, I. M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1968-08-15
- Volume
- 49
- Issue
- 4
- Pages
- 1719-1729
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1964337872
- Cited by
- 645
- References
- 0
- FWCI
- 6.18
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I. https://app.cochat.ai/papers/10.1063/1.1670299
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- Gerratt, J., & Mills, I. M. (1968). Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I. The Journal of Chemical Physics. https://doi.org/10.1063/1.1670299
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