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ESCA: chemical shifts of K-shell electron binding energies for first-row atoms in molecules
Harold Basch,Lawrence C. Snyder +1 more
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In this paper, chemical shifts of k-shell electron binding energies for first-row atoms in molecules due their different chemical environments have been obtained from double-zeta basis SCF-MO calculated ground state 1s orbital energies using Koopman's theorem.About:
This article is published in Chemical Physics Letters.The article was published on 1969-05-01. It has received 67 citations till now. The article focuses on the topics: Atoms in molecules & Electron shell.read more
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Molecular Spectroscopy by Means of ESCA III. Carbon compounds
Ulrik Gelius,P.-F. Hedén,J. Hedman,B J Lindberg,Rolf Manne,R. Nordberg,Carl Nordling,Kai Siegbahn +7 more
TL;DR: In this article, the binding energy shifts of aliphatic saturated compounds, carbonyl compounds, and some aromatic compounds were measured by ESCA and compared with results of semi-empirical and ab initio molecular orbital calculations on free molecules.
Journal ArticleDOI
Electronic Energies and Electronic Structures of the Fluoromethanes
Abstract: The high‐resolution He i and He ii photoelectron spectra of all fluoromethanes in the series CH4 to CF4 and their deuterated analogs have been recorded and are compared with the Koopmans' theorem results of near‐Hartree–Fock calculations performed in a Gaussian basis. The agreement is very good in general and offers an unambiguous assignment of almost all of the bands observed. In particular, repeated correlations are demonstrated between the compositions of the orbitals from which the electrons are ejected and the characters of the resulting photoelectron bands. Identifiable trends throughout the series are stressed and an anomalous feature in the CF4 spectrum is noted. Jahn–Teller effects in CH4 and CH3F are clearly evident, but as expected, they are not observed in CHF3 and CF4. Comparison of the photoelectron spectra excited with He i and He ii radiation shows wide variations in the relative intensities of various bands in certain of the more symmetric molecules, suggesting that relative intensities c...
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Carbon K-shell excitation in small molecules by high-resolution electron impact
M Tronc,George C. King,F H Read +2 more
TL;DR: In this paper, the excitation of 1s carbon electrons has been observed in CO, CH4, CF4, CO2, COS, C2H2 and C 2H4 at an incident electron energy of 1.5 keV.
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Binding Energies and Chemical Shifts in ESCA
TL;DR: In this article, a comprehensive account of the theory of electron binding energies, chemical shifts, and related phenomena in electron spectroscopy is presented, including the potential model at various levels of approximation and a few other models for the chemical shift in ESCA.
References
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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.
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Orbital Radii of Atoms and Ions
J. T. Waber,Don T. Cromer +1 more
TL;DR: In this article, the relativistic wavefunctions employed were solutions of the Dirac equations and the radii corresponding to the principal maxima in the radial distribution functions r2ψi2(r) have been obtained for all the atoms in the periodic table.
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Optical and Photoelectron Spectra of Small Rings. III. The Saturated Three‐Membered Rings
TL;DR: In this article, the electronic states of cyclopropane, ethylene oxide, ethylenimine, and diaziridine were investigated using gas phase and condensed phase vacuum ultraviolet spectroscopy, photoelectron spectrographs, and Gaussian orbital self-consistent field calculations.
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Electronic States of the Amide Group
TL;DR: In this paper, the presence of a moderately strong band falling between the n→π* and π→π * (N→V1) transitions of the amide group has been observed for the first time.
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Electronic Spectra of Isoelectronic Amides, Acids and Acyl Fluorides
TL;DR: The first four bands in the gas-phase spectra of amides, carboxylic acids, and acyl fluorides are thought to be n'→'π*, n'↵'3s Rydberg, π → π*, and n´→'3p Rydinger excitations, whereas the first and third are valence shell.