Journal ArticleDOI
Ab initio counterpart of infrared atomic charges. Comparison with charges obtained from electrostatic potentials.
TLDR
In this article, it was shown that the atomic charges derived from electrostatic potentials give the same picture of the charge distribution within molecules as that obtained from the corrected Mulliken charges.About:
This article is published in Chemical Physics Letters.The article was published on 1988-10-21. It has received 36 citations till now. The article focuses on the topics: Mulliken population analysis & Ab initio.read more
Citations
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Journal ArticleDOI
Infrared intensities: from intensity parameters to an overall understanding of the spectrum
TL;DR: The current state of the art in the field of vibrational intensity is reviewed in this article, where the parametrisation of the infrared intensities and the physical meaning of the parameters are discussed.
Journal ArticleDOI
Determination of atomic point charges and point dipoles from the Cartesian derivatives of the molecular dipole moment and second moments, and from energy second derivatives of planar dimers. I. Theory
U. Dinur,A. T. Hagler +1 more
TL;DR: In this article, the second derivative of the energy with respect to the perpendicular coordinates of the two nonbonded atoms enables to extract the parameters of the pairwise electrostatic interaction from the total energy.
Journal ArticleDOI
Rotational isomerism in acrylic acid. A combined matrix-isolated IR, Raman and ab initio molecular orbital study
TL;DR: In this paper, the results of a combined vibrational and structural study of the acrylic acid monomer undertaken by matrix-isolated low-temperature IR spectroscopy and ab initio SCF-HF and MP2 MO calculations are presented.
Journal ArticleDOI
An ab initio study of hydrogen complexes of the X-H … π type between acetylene and HF or HCl
TL;DR: In this article, the H-bond energies and vibrational properties of hydrogen-bonding complex were analyzed at the Hartree-Fock level and MP2 level. But the calculated H-Bond lengths are a little overestimated at Hartree Fock level, whereas MP2 results are in very close agreement with the experimental values.
References
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Journal ArticleDOI
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
TL;DR: In this paper, an analysis in quantitative form is given in terms of breakdowns of the electronic population into partial and total ''gross atomic populations'' and ''overlap populations'' for molecules.
Journal ArticleDOI
An approach to computing electrostatic charges for molecules
TL;DR: In this article, an approach for deriving net atomic charges from ab initio quantum mechanical calculations using a least squares fit of the quantum mechanically calculated electrostatic potential to that of the partial charge model is presented.
Journal ArticleDOI
Atomic charges derived from electrostatic potentials: A detailed study
Lisa E. Chirlian,Michelle Francl +1 more
TL;DR: In this paper, a new algorithm for fitting atomic charges to molecular electrostatic potentials is presented, which is non-iterative and rapid compared to previous work. But this method is not suitable for a large number of atoms and anions, and the effects of using experimental and optimized geometries are explored.
Journal ArticleDOI
Representation of the molecular electrostatic potential by a net atomic charge model
S. R. Cox,Donald E. Williams +1 more
TL;DR: In this article, the potential-derived charge distributions were compared with the defined quantum mechanical electrostatic potentials and with the estimated potentials of the Mulliken charge distributions, where the potentials were calculated directly from the wavefunctions in a shell enveloping the molecules outside of their van der Waals surfaces.
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