Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 56, 1985 - Issue 5
Submit an article Journal homepage
692
Views
777
CrossRef citations to date
0
Altmetric
Original Articles

Distributed multipole analysis

Methods and applications

A.J. Stone University Chemical Laboratory, Lensfield Road, Cambridge, CB2 1EW, England
&
M. Alderton University Chemical Laboratory, Lensfield Road, Cambridge, CB2 1EW, England
Pages 1047-1064 | Received 23 May 1985, Accepted 05 Jul 1985, Published online: 23 Aug 2006
 
Sample our Physical Sciences journals, sign in here to start your FREE access for 14 days

Abstract

The conventional multipole expansion gives a description of electrostatic interactions which is only useful at long distances. Distributed multipole analysis gives a description which is accurate at all accessible distances, and also gives a much more detailed and instructive picture of the charge distribution. We report our recent investigations into the method and comment on its limitations.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related Research Data

Intermolecular interactions of nitrobenzene-benzene complex and nitrobenzene dimer: Significant stabilization of slipped-parallel orientation by dispersion interaction
Source: AIP Publishing
Bonded-atom fragments for describing molecular charge densities
Source: Springer Science and Business Media LLC
Spectrometric and computational studies of the binding of HIV-1 integrase inhibitors to viral DNA extremities
Source: PeerJ
Electrostatic interactions between molecules from relaxed one-electron density matrices of the coupled cluster singles and doubles model
Source: Informa UK Limited
Electronic Wave Functions. I. A General Method of Calculation for the Stationary States of Any Molecular System
Source: The Royal Society
Morphology and Charge Transport in P3HT: A Theorist's Perspective
Source: Springer Berlin Heidelberg
Do electrostatic interactions predict structures of van der Waals molecules
Source: AIP Publishing
A six-site intermolecular potential scheme for the azabenzene molecules, derived by crystal structure analysis
Source: Informa UK Limited
Distributed multipole analysis, or how to describe a molecular charge distribution
Source: Elsevier BV
CCSD(T) level interaction energy for halogen bond between pyridine and substituted iodobenzenes: origin and additivity of substituent effects
Source: Royal Society of Chemistry (RSC)
Origin of attraction and directionality of hydrogen bond and halogen bond: Analysis by ab initio MO calculations
Source: AIP Publishing
Absolute binding free energies for the SAMPL6 cucurbit[8]uril host–guest challenge via the AMOEBA polarizable force field
Source: Springer Science and Business Media LLC
A New Relatively Simple Approach to Multipole Interactions in Either Spherical Harmonics or Cartesians, Suitable for Implementation into Ewald Sums.
Source: MDPI AG
THE ANISOTROPY OF THE CL2-CL2 PAIR POTENTIAL AS SHOWN BY THE CRYSTAL-STRUCTURE - EVIDENCE FOR INTERMOLECULAR BONDING OR LONE PAIR EFFECTS
Source: Informa UK Limited
Spherical tensor theory of long-range intermolecular forces
Source: Elsevier BV
Quadrupole moments of some simple molecules
Source: American Chemical Society (ACS)
Magnetic properties and molecular quadrupole moment of HF and HCl by molecular-beam electric-resonance spectroscopy
Source: Elsevier BV
A DISTRIBUTED MULTIPOLE ANALYSIS OF THE CHARGE-DENSITIES OF THE AZABENZENE MOLECULES
Source: Elsevier BV
Explicit formulae for the electrostatic energy, forces and torques between a pair of molecules of arbitrary symmetry
Source: Informa UK Limited
Density, viscosity, ionic conductivity, and self-diffusion coefficient of organic liquid electrolytes: Part I. Propylene carbonate + Li, Na, Mg and Ca cation salts
Source: The Electrochemical Society
Hyperfine Structure Constants of HF and DF
Source: AIP Publishing
Multipolar electrostatics
Source: Royal Society of Chemistry (RSC)
Theoretical Determination and Analysis of Electronic Charge Distributions
Source: IOP Publishing
On the Nature of Interactions between Ionic Liquids and Small Amino‐Acid‐Based Biomolecules
Source: Wiley
Magnetic Properties and Molecular Quadrupole Tensor of the Water Molecule by Beam‐Maser Zeeman Spectroscopy
Source: AIP Publishing
A new potential energy surface for the water dimer obtained from separate fits of ab initio electrostatic, induction, dispersion and exchange energy contributions
Source: Informa UK Limited
Computational prediction and X-ray determination of the crystal structures of 3-oxauracil and 5-hydroxyuracil—an informal blind test
Source: Royal Society of Chemistry (RSC)
Current approaches to predicting molecular organic crystal structures
Source: Informa UK Limited
The Development and Application of Knowledge-Based Approaches to Molecular Design
Source: Springer Netherlands
Automation of AMOEBA polarizable force field parameterization for small molecules
Source: Springer Berlin Heidelberg
A method for calculating the electrostatic energy between small polar molecules. The multipole-fitted point-charge method
Source: Royal Society of Chemistry (RSC)
Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine
Source: Royal Society of Chemistry (RSC)
Electric and magnetic properties of carbon monoxide by molecular-beam electric-resonance spectroscopy
Source: Elsevier BV
Multipole moments and polarizabilities of hydrogen fluoride. A comparison of confguration interaction and perturbation theory methods
Source: Elsevier BV
Basic Theory of Intermolecular Forces
Source: Springer Netherlands
Comparing reduced partial charge models with polarizable simulations of ionic liquids
Source: Royal Society of Chemistry (RSC)
Rotational-RKR inversion of intermolecular stretching potentials: Extension to linear hydrogen bonded complexes
Source: AIP Publishing
Intermolecular Interactions via Perturbation Theory: From Diatoms to Biomolecules
Source: Springer-Verlag
CH/π interactions
Source: Royal Society of Chemistry (RSC)
Parallel replica dynamics simulations of reactions in shock compressed liquid benzene
Source: AIP Publishing
From serendipity to supramolecular design: assessing the utility of computed crystal form landscapes in inferring the risks of crystal hydration in carboxylic acids
Source: Royal Society of Chemistry (RSC)
Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?
Source: Wiley
Properties of atoms in molecules. I. Proposed definition of the charge on an atom in a molecule
Source: American Chemical Society (ACS)
Efficient Evaluation of Molecular Electrostatic Potential in Large Systems
Source: MDPI AG
Modeling of Organic Light Emitting Diodes: From Molecular to Device Properties
Source: Wiley
Lattice dynamics of solid nitrogen and carbon dioxide
Source: Informa UK Limited
Quantum topology of molecular charge distributions. 1
Source: American Chemical Society (ACS)
V. Static dipole polarizabilities of small molecules
Source: Informa UK Limited
Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field.
Source: AIP Publishing
Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.
Source: Royal Society of Chemistry (RSC)
A multipole approximation of the electrostatic potential of molecules
Source: Pleiades Publishing Ltd
Electric dipole moments of low J states of H2O and D2O
Source: AIP Publishing
Ion-Induced Soot Nucleation Using a New Potential for Curved Aromatics
Source: Taylor & Francis
Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms
Source: AIP Publishing
The bonding picture in hypervalent XF3 (X = Cl, Br, I, At) fluorides revisited with quantum chemical topology.
Source: HAL CCSD
The role of atomic quadrupoles in intermolecular electrostatic interactions of polar and nonpolar molecules
Source: AIP Publishing
The effect of polarizable environment on two-photon absorption cross sections characterized by the equation-of-motion coupled-cluster singles and doubles method combined with the effective fragment potential approach.
Source: American Chemical Society (ACS)
Perspective: Ab initio force field methods derived from quantum mechanics
Source: AIP Publishing
Recent developments in first-principles force fields for molecules in nanoporous materials
Source: Royal Society of Chemistry (RSC)
Comparison of Lennard–Jones and Kihara potentials in the theory of collision-induced absorption and dielectric virial coefficients
Source: Canadian Science Publishing
Co-crystallisation of 2,2′-dithiodibenzoic acid with the isomeric n-pyridinealdazines, n = 2, 3 and 4: supramolecular polymers and the influence of steric factors upon aggregation patterns
Source: Royal Society of Chemistry (RSC)
Magnitude and origin of the attraction and directionality of the halogen bonds of the complexes of C6F5X and C6H5X (X = I, Br, Cl and F) with pyridine.
Source: Wiley
Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydrochloride salts
Source: International Union of Crystallography (IUCr)
DirectSCFApproach
Source: Wiley
The exact multicenter multipolar part of a molecular charge distribution and its simplified representations
Source: AIP Publishing
Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods.
Source: AIP Publishing
The observed and energetically feasible crystal structures of 5-substituted uracils
Source: Royal Society of Chemistry (RSC)
SCF and CI calculations of the one-electron properties, polarizabilities and polarizability derivatives of the nitrogen molecule
Source: Informa UK Limited
Distributed multipole analysis from charge partitioning by zero-flux surfaces: The structure of HF complexes
Source: Elsevier BV

Linking provided by 

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.