Journal ArticleDOI
Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations. I
J. Gerratt,Ian Mills +1 more
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TLDR
In this article, the Hartree-Fock wave function was used as an approximate wave function for the direct calculation of force constants and dipole-moment derivatives from SCF-MO wavefunctions.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.read more
Citations
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First-order properties and the Hellmann–Feynman theorem in the case of a limited CI wave function
TL;DR: In this paper, two distinct approaches to the calculation of first-order properties with a limited CI wave function are discussed, one based on the Hellmann-Feynman theorem and the other based on direct evaluation of the total energy derivative at zero perturbation.
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Analytical MBPT(4) gradients
TL;DR: In this paper, the authors report the initial implementation of analytical gradients for the full MBPT (4) method and obtain analytical derivatives for all degrees of freedom in approximately twice the time required for the MBPT energy.
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Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory
Elfi Kraka,Wenli Zou,Yunwen Tao +2 more
TL;DR: The LMODEA software as mentioned in this paper performs the local vibrational mode analysis after a harmonic vibrational frequency calculation optionally using measured frequencies as additional input, which provides the highly sought after extension of the Badger rule to polyatomic molecules, and offers a simpler way to derive localized vibrations compared to the complex route via overtone spectroscopy.
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Dipole (electric field) and quadrupole (field gradient) polarizabilities of hydrogen, nitrogen, and acetylene from the application of derivative Hartree--Fock theory
TL;DR: In this paper, the authors applied the derivative Hartree-fock (DHF) theory to calculate the electrical polarizabilities of hydrogen, nitrogen, and acetylene in order to provide a more complete description than previously available.
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Structures, harmonic frequencies and infrared intensities of the dimers of H2O and H2S
TL;DR: In this paper, the structures of the dimers (H 2 O) 2, HOHSH 2, HSHSH 2,HSHOH 2 and H 2 S 2 were obtained at the SCF level.
References
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Book
Dynamical Theory of Crystal Lattices
Max Born,Kʿun Huang +1 more
TL;DR: Born and Huang's classic work on the dynamics of crystal lattices was published over thirty years ago, and it remains the definitive treatment of the subject as mentioned in this paper. But it is not the most complete work on crystal lattice dynamics.
Journal ArticleDOI
Forces in molecules
TL;DR: In this article, it was shown that the force on a nucleus in an atomic system is just the classical electrostatic force that would be exerted on this nucleus by other nuclei and by the electrons' charge distribution.