Journal ArticleDOI
Interpretation of infrared intensities. I. Mass-weighted squared effective charges.
Willis B. Person,K. Kubulat +1 more
TLDR
In this paper, the relationship between atomic polar tensors (APTs) and experimental infrared intensities is reviewed and the invariant known as the square of the effective charge on the αth atom and its relationship to the intensity sum is defined.About:
This article is published in Journal of Molecular Structure.The article was published on 1988-01-01. It has received 10 citations till now. The article focuses on the topics: Molecular orbital & Atom.read more
Citations
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Journal ArticleDOI
Infrared and Raman spectroscopy in inorganic solids research
H. D. Lutz,H. Haeuseler +1 more
TL;DR: In this paper, the main topics are distortion of molecular units, crystal-matrix studies, band broadening and splitting, vibrational coupling phenomena, characteristic frequencies, bond strength, etc.
Journal ArticleDOI
Infrared radiative forcing of CFC substitutes and their atmospheric reaction products
TL;DR: In this paper, the authors employed the radiative forcing function recently computed by Pinnock et al. [1995, in conjunction with infrared cross sections and vibrational frequencies calculated with ab initio quantum-mechanical methods, to estimate the instantaneous infrared forcing terms.
Journal ArticleDOI
Dynamic atomic contributions to infrared intensities of fundamental bands.
TL;DR: Sums of dynamic contributions of the individual intensities for all vibrational modes of the molecule are shown to be equal to mass weighted atomic effective charges that can be determined from atomic polar tensors evaluated from experimental infrared intensities and frequencies.
Journal ArticleDOI
Interpretation of infrared intensities
Willis B. Person,K. Kubulat +1 more
TL;DR: In this paper, the rotational contributions of the mass-weighted squared effective charges (MWEED) to the infrared intensity of water molecules were analyzed in Cartesian coordinates.
Journal ArticleDOI
Similarity transference of molecular parameters. II: The bond distances, force constants and polar tensors of HC3N and HC5N
TL;DR: In this paper, the similarity transference procedure is extended to the calculations of the geometries and vibrational frequencies of HC3N and HC5N, and simple linear regression calculations based on these similarity models and using STO-3G values of the bond distances and force constants of HC 3N result in estimates of the experimental bond distance and frequencies which have root mean square errors about an order of magnitude smaller than the one for the molecular orbital values.
References
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Journal ArticleDOI
Vibrational Intensities. II. The Use of Isotopes
TL;DR: In this paper, two rules are presented which relate the intensities of vibrational fundamentals of different isotopic species, analogous to the Teller-Redlich product rule which relates frequencies.
Journal ArticleDOI
Infrared Intensity Sum Rule and Effective Charges
TL;DR: In this paper, it was shown that the sum of integrated infrared intensities is given by a simple expression that depends upon atomic masses, effective charge parameters, and the molecular dipole moment, but is otherwise independent of molecular geometry.
Journal ArticleDOI
Infrared intensities, polar tensors, and atomic population densities in molecules
W. T. King,G. B. Mast +1 more
Journal ArticleDOI
An ab initio calculation of the infrared spectrum and tautomerism of guanine
TL;DR: An ab initio molecular orbital calculation has been made for guanine to predict its equilibrium geometry, harmonic force constants, atomic polar tensor elements and vibrational frequencies and intensities as discussed by the authors.
Related Papers (5)
Dipole moment derivatives and infrared intensities. I. Polar tensors
Willis B. Person,James H. Newton +1 more