Journal ArticleDOI
Prediction of infrared intensities
Willis B. Person,James H. Newton +1 more
TLDR
In this article, the atomic polar tensor for the F atom is obtained from an analysis of the infrared intensities of CH 3 F, it is used in the prediction or the intensity of the fundamental vibrations of fluoromethanes (CH 2 F 2 CHF 3 and CF 4 ), hexafluorides (SF 6 and UF 6 ), pentafluors (UF 5,IF 5,BrF 5, ClF 5 ) and of free radicals (CF + 2 and CF + 3 ).About:
This article is published in Journal of Molecular Structure.The article was published on 1978-01-01. It has received 16 citations till now.read more
Citations
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Journal ArticleDOI
Integrated infrared intensities and atomic polar tensors in fluoroform
Kwan Kim,W. T. King +1 more
TL;DR: In this paper, the integrated intensities of the fundamental modes in HCF3 and DCF3 have been measured by Wilson-Wells-Penner-Weber method, and the atomic polar tensors were derived.
Journal ArticleDOI
Infrared spectral absorption intensities in the ν3 and ν4 regions of SF6
TL;DR: In this paper, the results were deduced from total band area measurements in pure gas, and an analysis of hot bands, combination bands and isotopic transitions present in the regions of adsorption was given.
Journal ArticleDOI
Prediction of the vibrational spectra of interacting water molecules
TL;DR: In this paper, a system of computer programs has been developed to predict and interpret the infrared spectra of molecules, ions, radicals and of chemically interacting species using the Gaussian-76 program for ab initio quantum mechanical calculations.
Journal ArticleDOI
Localized molecular orbital calculations of vibrational circular dichroism. I. General theoretical formalism and CNDO results for the carbon–deuterium stretching vibration in neopentyl‐1‐d‐chloride
TL;DR: In this paper, the theoretical basis and methodology for the calculation of vibrational circular dichroism (VCD) intensities using the localized molecular orbital (LMO) model are described.
Journal ArticleDOI
Interpretation of infrared intensities of ethylene by parametric methods
TL;DR: An interpretation of infrared intensities of ethylene and its deuterated derivatives is presented in this paper ; different kinds of parameters, namely, molecular dipole derivatives, electro-optical parameters, polar tensors and effective charges, derived from infrared intensity data are compared.
References
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Journal ArticleDOI
Dipole moment derivatives and infrared intensities. I. Polar tensors
Willis B. Person,James H. Newton +1 more
TL;DR: In this article, the analysis of infrared intensity data to obtain atomic polar tensors is reviewed and slightly reformulated to make it more consistent with nomenclature currently in use for normal coordinate calculations.
Journal ArticleDOI
Dipole moment derivatives and infrared intensities. II. Polar tensors in methyl halide molecules
James H. Newton,Willis B. Person +1 more
TL;DR: In this paper, the atomic polar tensors of the methyl halide molecules (CH3X) were determined using infrared intensity data reported by Russell, Needham, and Overend.
Journal ArticleDOI
An effective atomic charge model for infrared intensities
TL;DR: In this article, an effective atomic charge model was proposed to explain infrared intensities, in particular the dipole derivatives with respect to internal (symmetry) coordinates derived from the intensities.
Journal ArticleDOI
Infrared Spectrum of CF2
TL;DR: In this paper, a low-temperature infrared study of the photolysis products of CF2N2 in inert matrices has yielded the three vibrational fundamentals of the species CF2, at 668, 1102, and 1222 cm.
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Dipole moment derivatives and infrared intensities. I. Polar tensors
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Infrared absorption intensities: Transferability of electro-optical parameters
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