Journal ArticleDOI
The structures of molecules in excited electronic states
TLDR
In this paper, the first excited state of a molecule containing n electrons should belong to the same point group as the ground state of another similar molecule with n + 1 or n + 2 electrons.About:
This article is published in Chemical Physics Letters.The article was published on 1971-07-01. It has received 16 citations till now. The article focuses on the topics: Excited state & Ground state.read more
Citations
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Journal ArticleDOI
The role of single-particle density in chemistry
Anjuli S. Bamzai,B. M. Deb +1 more
TL;DR: A review of single-particle (electron) density in terms of quantum subspaces can be found in this article, where the success and drawbacks of earlier models, such as Thomas-Fermi-Dirac, incorporating density matrices are examined.
Journal ArticleDOI
A model of ethylene and acetylene adsorption on the (111) surfaces of platinum and nickel
T.E. Felter,W. H. Weinberg +1 more
TL;DR: In this paper, a simplified approach to determine the chemisorption geometry from UPS level shifts and electron energy loss spectroscopy (EELS) is presented, which allows an isolation of distortion induced shifts from the total relaxation shift, and can then be used to estimate the distance of the molecule to the surface.
Journal ArticleDOI
Applications of qualitative molecular orbital theory
TL;DR: In this article, the Harrison-Liedtke37 curve was used to estimate the HCH angle of the Dnss curve, which is consistent with a range of angles from 145 to 135.
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Theoretical investigation of the carbon nitrogen double bond
TL;DR: In this paper, the ground and excited states of the hypothetical molecule formaldimine (H2CNH) were compared with the C=N group and C=O group.
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A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity
Jeffrey R. Reimers,Jeffrey R. Reimers,Laura K. McKemmish,Laura K. McKemmish,Ross H. McKenzie,Noel S. Hush +5 more
TL;DR: Diabatic models are shown to provide excellent descriptions of the spectroscopy and kinetics of the ammonia inversion reaction, proton transfer in N2H7(+), and aromaticity in benzene, allowing for the development of a single simple theory that can semi-quantitatively describe all of these chemical phenomena, as well as of course electron-transfer reactions.
References
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Journal ArticleDOI
Extended hückel theory—v : Cumulenes, polyenes, polyacetylenes and cn
TL;DR: In this article, the extended Huckel type was estimated for ground and excited states of cumulenes, polyene, polyenes and polyacetylenes, and for linear Cn rings with n = 4q + 2.
Journal ArticleDOI
Photochemistry of transition-metal coordination compounds
Arthur W. Adamson,William L. Waltz,Edoardo Zinato,Donald W. Watts,Paul D. Fleischauer,Robert D. Lindholm +5 more
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Nuclear Hyperfine Interactions in Orbitally Degenerate States of Aromatic Ions
H. M. McConnell,A. D. McLachlan +1 more
TL;DR: In this article, the authors investigated the dynamical Jahn-Teller effect in the benzene negative ion by estimating the vibronic eigenfunctions and energies for the lowest energy degenerate and lowest energy non-degenerate vibronic states using Huckel molecular orbital theory and the normal coordinates for the 606 cm −1 and 1595 cm − 1 E2g vibrations of benzene given by Whiffen.