Core shell excitation of 2-propenal (acrolein) at the O 1s and C 1s edges: An experimental and ab initio study
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I. C. Walker | J. Flament | Jean-Pierre Flament | D. Duflot | J. Heinesch | M. Hubin-franskin | Denis Duflot | J. Heinesch | M.-J. Hubin-Franskin | I. Walker
[1] V. P. Gupta,et al. Semi-empirical calculation and normal coordinate study of the conformation and electronic and vibrational spectra of acrolein , 1997 .
[2] Kevin W. Paulisse,et al. Vibronic spectroscopy and lifetime of S1 acrolein , 2000 .
[3] J. Heinesch,et al. A position-sensitive electron detector for use in electron spectroscopy , 2002 .
[4] H. Günthard,et al. S-trans and S-cis acrolein: trapping from thermal molecular beams and uv-induced isomerization in argon matrices , 1980 .
[5] R. Wayne,et al. The reactions of atomic chlorine with acrolein, methacrolein and methyl vinyl ketone , 2001 .
[6] C. E. Brion,et al. Reference energies for inner shell electron energy-loss spectroscopy , 1984 .
[7] F. Currell,et al. A new technique for collecting excitation functions for electron spectrometers fitted with a position sensitive detector , 1992 .
[8] F. Zaera,et al. Double-bond activation in unsaturated aldehydes: conversion of acrolein to propene and ketene on Pt(111) surfaces , 1999 .
[9] H. Schaefer. Methods of Electronic Structure Theory , 1977 .
[10] A. Walsh. The absorption spectra of acrolein, crotonaldehyde and mesityl oxide in the vacuum ultra-violet , 1945 .
[11] M. Piancastelli. The neverending story of shape resonances , 1999 .
[12] L. Butler,et al. Emission spectroscopy of the predissociative excited state dynamics of acrolein, acrylic acid, and acryloyl chloride at 199 nm , 1995 .
[13] J. Flament,et al. Re-analysis of the K-shell spectrum of benzene , 2000 .
[14] F. Zaera,et al. Adsorption and thermal chemistry of acrolein and crotonaldehyde on Pt(111) surfaces , 1999 .
[15] K. Itoh,et al. Infra-red reflection absorption spectroscopic study on adsorption structures of acrolein on polycrystalline gold and Au(111) surfaces under ultra-high vacuum conditions , 1998 .
[16] Regio- and stereoselectivity in the Diels–Alder reaction of vinylallenes with acrolein: an ab initio study , 1999 .
[17] C. Hannay,et al. Inner-shell excitation of monocyanoethylene, trans-dicyanoethylene, and allylcyanide by electron energy loss spectroscopy , 1997 .
[18] R. Cimiraglia,et al. Multireference perturbation CI I. Extrapolation procedures with CAS or selected zero-order spaces , 1997 .
[19] C. Hannay,et al. A position-sensitive detector mounted on an inner-shell electron energy-loss spectrometer , 1995 .
[20] G. Tourillon,et al. Adsorption of some substituted ethylene molecules on Pt(111) at 95 K Part 1: NEXAFS, XPS and UPS studies , 1996 .
[21] G. Tourillon,et al. Adsorption of some substituted ethylene molecules on Pt(111) at 95 K. II. A FT-RAIRS study , 1996 .
[22] A. Bauder,et al. Molecular structure of s-cis- and s-trans-acrolein determined by microwave spectroscopy , 1984 .
[23] T. Koopmans,et al. Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms , 1934 .
[24] C. Costain,et al. Microwave Spectrum and Molecular Structure of trans‐Acrolein , 1966 .
[25] R. Cimiraglia. Second order perturbation correction to CI energies by use of diagrammatic techniques: An improvement to the CIPSI algorithm , 1985 .
[26] Mark S. Gordon,et al. General atomic and molecular electronic structure system , 1993, J. Comput. Chem..
[27] G. Vergoten,et al. The SPASIBA force field of aldehydes. Part II: structure and vibrational wavenumbers of ethandial, propenal and 2-methylpropenal , 1999 .
[28] J. P. Malrieu,et al. Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions , 1973 .
[29] W. Irvine,et al. Searches for new interstellar molecules, including a tentative detection of aziridine and a possible detection of propenal. , 2001, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.
[30] Nenner,et al. Single- and multiple-electron effects in the Si 1s photoabsorption spectra of SiX4 (X=H,D,F,Cl,Br,Ch3,C2H5,OCH3,OC2H5) molecules: Experiment and theory. , 1990, Physical review. A, Atomic, molecular, and optical physics.
[31] A. Modelli,et al. X-ray photoelectron spectra of 2-propenal and related compounds , 1982 .
[32] E. Davidson. The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices , 1975 .
[33] W. Fang. A CASSCF Study on Photodissociation of Acrolein in the Gas Phase , 1999 .
[34] Mark S. Gordon,et al. Approximate second order method for orbital optimization of SCF and MCSCF wavefunctions , 1997 .
[35] C. Bock,et al. An ab initio prediction of structures and vibrational frequencies of high-energy rotamers of glyoxal and acrolein , 1988 .
[36] D. Shallcross,et al. A kinetic study of the reactions of NO3 with methyl vinyl ketone, methacrolein, acrolein, methyl acrylate and methyl methacrylate , 1999 .