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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Journal ArticleDOI
Vibrational properties of polyatomic molecules by quantum-chemical methods: I. Test-calculations on force constants and infra-red intensities
Journal ArticleDOI
Tailoring Transition Metal Complexes for Nonlinear Optics Applications. 2. A Theoretical Investigation of the Second-Order Nonlinear Optical Properties of M(CO)5L Complexes (M = Cr, W; L = Py, PyCHO, Pyz, PyzBF3, BPE, BPEBF3)
TL;DR: This study reports a detailed analysis and comparison of electronic NLO effects of transition metal complexes computed with DFT and ab initio SCI-SOS methodology and shows that the "two-level" approximation is not applicable to chromophores with the extended pi-delocalized ligand coordinated to a transition metal.
Journal ArticleDOI
Simple molecular orbital treatment of diatomic force constants
Michael C. Zerner,Robert G. Parr +1 more
TL;DR: In this paper, the authors derived expressions for off-diagonal matrix elements of the one-electron Hamiltonian for a limited basis set of atomic orbitals that display exact zero differential diatomic overlap, and combined these expressions to yield analytic equations for the force constants ke and higher derivatives of the diatomic potential energy surface.
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Electrical effects on the vibrational transitions of hydrogen fluoride due to hydrogen bonding and applied fields
TL;DR: In this paper, the authors used derived Hartree-Fock (DHF) theory to study the transition dipole moment of hydrogen fluoride in several hydrogen-bonded complexes and in the presence of applied fields.
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Polarization propagator approach to the dynamic nuclear electric shielding in LiH molecule
TL;DR: In this paper, the frequency dependence of the dipole electric polarizability and electric shielding tensors of hydrogen and lithium nuclei in the LiH molecule was studied via some approximations to the polarization propagator method, i.e., STA, TDA, and RPA, allowing for dipole length, velocity, acceleration, and mixed formalisms.
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.