Are the Bader Laplacian and the Bohm quantum potential equivalent

  title={Are the Bader Laplacian and the Bohm quantum potential equivalent},
  author={C. Levit and J. Sarfatti},
  journal={Chemical Physics Letters},
Abstract The de Broglie–Bohm ontological interpretation of quantum theory clarifies the understanding of many otherwise counter-intuitive quantum mechanical phenomena. We report here on an application of Bohm's quantum potential to the bonding and reactivity of small molecules. In quantum chemistry, Bader has shown that the topology of the Laplacian of the electronic charge density characterizes many features of molecular structure and reactivity. Examination of ab initio solutions for several… Expand
16 Citations

Figures from this paper

On the Relationship between the One-Electron and Bohm's Quantum Potential
The one-electron potential, derived from the electron density, is a three-dimensional function, whereas Bohm's quantum potential depends on the spatial coordinates of all involved electrons. ToExpand
Revisiting the foundations of quantum theory of atoms in molecules (QTAIM): The variational procedure and the zero‐flux conditions
A rigorous mathematical procedure is proposed in order to employ the variational apparatus in "Quantum theory of atoms in molecules." This mathematical procedure is free from the previously reportedExpand
Scale-invariance of the topological equations of the density per particle
Abstract The density per particle σ carries the same information of the electron density ρ. However, σ and ρ exhibit different local behavior and consequently their respective topological functionsExpand
The full topology of the Laplacian of the electron density: scrutinising a physical basis for the VSEPR model.
The full topology of L(r) supports two out of three subsidiary VSEPR postulates, and it is concluded that non-bonding or lone pairs have larger domains than bonding pairs in the same valence shell, in accordance with V SEPR. Expand
Toward a Rigorous Definition of a Strength of Any Interaction Between Bader's Atomic Basins.
Strength of interaction between Bader's atomic basins, enclosed by zero-flux surfaces of electron distribution, was proposed to be a measure of elastic deformation of an interaction and the linear trend between effective force constants and the potential energy density at the (3, -1) critical point of electrons distribution was found. Expand
On functions and quantities derived from the experimental electron density.
  • V. Tsirelson, A. Stash
  • Chemistry, Medicine
  • Acta crystallographica. Section A, Foundations of crystallography
  • 2004
Integration of the local functions over atomic basins defined by the zero-flux condition allows properties of molecules and crystals to be expressed in terms of atomic contributions derived directly from X-ray diffraction experiments. Expand
Quantal trajectories for adiabatic and nonadiabatic regimes of vibronic systems
Exact and averaged nuclear pseudorotational quantal trajectories are compared for various adiabatic and vibronic states of the Longuet-Higgins E {direct{underscore}product} {epsilon} Jahn-TellerExpand
Bonding and metastability for Group 12 dications
Electronic structure and bonding properties of the Group 12 dications M22+ are investigated and electron density‐derived quantities are used to characterize the metastability of these species and it is shown that the one‐electron Bohm quantum potential is promising in this regard. Expand
Correspondence between the one-electron potential and the Laplacian of the electron density as indicators of proton affinity
Abstract Proton affinities for a series of alkyl amines and phosphines formed from successive alkylation of NH3 and PH3 are known to exhibit linear correlation with (3,3) critical points of N and PExpand
Bond metallicity measures
Abstract It was recently proposed that the metallicity of chemical bond can be determined by the electron density divided by its Laplacian, evaluated at the bond critical point, ρ(rbcp)/∇2ρ(rbcp). WeExpand


The Quantum Theory of Motion: An Account of the de Broglie-Bohm Causal Interpretation of Quantum Mechanics
1. Quantum mechanics and its interpretation 2. Hamilton-Jacobi theory 3. Elements of the quantum theory of motion 4. Simple applications 5. Interference and tunnelling 6. The classical limit 7.Expand
The exact one-electron model of molecular structure
The Schrodinger equation satisfied by the electron density is derived without approximation from the theory of marginal and conditional amplitudes. The equation arises from a factorization of theExpand
Atoms in molecules : a quantum theory
List of symbols 1. Atoms in chemistry 2. Atoms and the topology of the charge desnity 3. Molecular structure and its change 4. Mathematical models of structural change 5. The quantum atom 6. TheExpand
Atoms in molecules from the exact one-electron wave function
Use of the electron amplitude (i.e., the square root of the electron density) in place of the electron density in Bader's topological theory of atoms in molecules, is shown to lead to identicalExpand
Electron localization in molecules. A comparative study of scalar fields
Abstract The features of electron localization molecules as portrayed by electron density and its Laplacian, electron localization function and electrostatic potential are compared and contrasted.Expand
Contribution to the electron distribution analysis. I. Shell structure of atoms
Relativistic spherically averaged numerical all‐electron densities ρ were computed for the atoms Be–Ba, B–Tl, C–Pb, Cu–Au, and Zn–Hg. The Laplacian of these densities is not able to resolve theExpand
Density-functional thermochemistry. III. The role of exact exchange
Despite the remarkable thermochemical accuracy of Kohn–Sham density‐functional theories with gradient corrections for exchange‐correlation [see, for example, A. D. Becke, J. Chem. Phys. 96, 2155Expand
Atoms In Molecules
The Undivided Universe: an Interpretation of Quantum Theory (Routledge
  • 1993