Journal ArticleDOI
Bonded-atom fragments for describing molecular charge densities
TLDR
In this article, a general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei.Abstract:
For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom distributions each of which closely resembles the molecular density in its vicinity. Integration of the atomic deformation densities — bonded minus free atoms — defines net atomic charges and multipole moments which concisely summarize the molecular charge reorganization. They permit calculation of the external electrostatic potential and of the interaction energy between molecules or between parts of the same molecule. Sample results for several molecules indicate a high transferability of net atomic charges and moments.read more
Citations
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Transferable Multilevel Attention Neural Network for Accurate Prediction of Quantum Chemistry Properties via Multitask Learning
TL;DR: In this paper, a multilevel attention neural network is proposed to enable chemical interpretable insights being fused into multitask learning through weighting contributions from various atoms and taking the atom-centered symmetry functions (ACSFs) as the teacher descriptor.
Journal ArticleDOI
Gas‐Phase Energetics of Reductive Elimination from a Palladium(II) N‐Heterocyclic Carbene Complex
TL;DR: Results suggest that the rate-determining step for the direct reductive elimination process switches from the C-C coupling step to the fragmentation of the resulting sigma complex at low activation energy.
Journal ArticleDOI
Charge Separation between Polar {111} Surfaces of CoO Octahedrons and Their Enhanced Visible-Light Photocatalytic Activity
Bin Liu,Lan Ma,Lichao Ning,Congjie Zhang,Guoping Han,Cuijin Pei,Hua Zhao,Shengzhong Liu,Heqing Yang +8 more
TL;DR: The charge separation model provides a clear insight into charge transfer in the semiconductor nanocrystals with high photocatalytic activities and offer guidance to design more effective photocatalyst devices, solar cells, photoelectrodes, and other photoelectronic devices.
Journal ArticleDOI
First-principles study of van der Waals interactions in MoS2 and MoO3
TL;DR: The coupling of the semiempirical Grimme D2 method with the hybrid functional HSE06 is shown to lead to a very good description of both structural and electronic properties of MoS2 and MoO3.
Journal ArticleDOI
High resolution EPR spectroscopy of C60F and C70F in solid argon: Reassignment of C70F regioisomers
TL;DR: Theoretical investigation of the reaction mechanism is made, and it shows that the attachment reaction should have no barrier in the gas phase, which would allow the conclusion that the low-temperature attachment of F atom to the asymmetric C=C bonds of C(70) molecule shows remarkably high selectivity.
References
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Journal ArticleDOI
Electronic Structures of Molecules XI. Electroaffinity, Molecular Orbitals and Dipole Moments
TL;DR: In this article, the authors show how electroaffinity and other data can be used in the approximate determination of the polarities of molecular orbitals and so of bonds, the results being expressed both in terms of coefficients in LCAO molecular orbits and the effective charges transferred.
Journal ArticleDOI
Properties of atoms in molecules. I. Proposed definition of the charge on an atom in a molecule
Peter Politzer,Roger R. Harris +1 more
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Analysis of Charge Distributions: Hydrogen Fluoride
C. W. Kern,Martin Karplus +1 more
TL;DR: In this article, a series of single-determinant SCF-LCAO-MO wavefunctions were used to study the changes that occur in the electron density as the Hartree-Fock solution is approached.