Electron-molecule interactions. IV. Scattering by polyatomic molecules

Burke, P G; Chandra, N.; Gianturco, F. A.

doi:10.1088/0022-3700/5/12/015

Cited by 183 publications

(80 citation statements)

References 8 publications

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“…These are symmetry-adapted linear combinations of real spherical harmonics [20] , where B n is the nth spline monodimensional function. [21] These are supplemented by functions of the same type, defined in Equation (4), which are symmetrized combinations of functions centered on the off-center positions j:…”

Section: Theoretical Methodsmentioning

confidence: 99%

Conformational Effects on Circular Dichroism in the Photoelectron Angular Distribution

et al. 2006

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The B-spline density-functional method has been applied to the conformers of the (1R, 2R)-1,2-dibromo-1,2-dichloro-1,2-difluoroethane molecule. The cross section, asymmetry, and dichroic parameters relative to core and valence orbitals, which do not change their nature along the conformational curve, have been systematically studied. While the cross section and the asymmetry parameter are weakly affected, the dichroic parameter appears to be rather sensitive to the particular conformer of the molecule, suggesting that this dynamical property could be a useful tool for conformational analysis. The computational method has also been applied to methyl rotation in methyloxirane. Unexpected and dramatic sensitivity of the dichroic-parameter profile to the methyl rotation, both in the core and valence states, has been found. Boltzmann averaging over the conformers reproduces quite closely the profiles previously obtained for the minimum-energy conformation, which is in good agreement with the experimental results.

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Section: Theoretical Methodsmentioning

confidence: 99%

Conformational Effects on Circular Dichroism in the Photoelectron Angular Distribution

et al. 2006

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“…As with any optical transition, there are symmetry based "selection rules" for the photoionization step. In the case of photoionization, there is the requirement that the direct product of the irreducible representations of the state of the ion, the free electron wavefunction, the molecular frame transition dipole moment and the neutral state contains the totally symmetric irreducible representation of the molecular point group [51,52]. Since the symmetry of the free electron wavefunction determines the form of the PAD, the shape of the PAD will reflect (i) the electronic symmetry of the neutral molecule and (ii) the symmetries of the contributing molecular frame transition dipole moment components.…”

Section: Probing Non-adiabatic Dynamics With Photoelectron Spectrmentioning

confidence: 99%

“…For polyatomic molecules Chandra showed that it is useful to re-express the photoelectron wavefunction in terms of symmetry adapted spherical harmonics [51,52,55,[69][70][71][72],…”

Section: Probing Non-adiabatic Dynamics With Photoelectron Spectrmentioning

confidence: 99%

Time‐Resolved Photoelectron Spectroscopy of Nonadiabatic Dynamics in Polyatomic Molecules

Stolow

Underwood

2008

Advances in Chemical Physics

166

201

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“…We adopt an expansion similar to Eq. (8.32), where we now expand the function representing the motion of the scattered electron in terms of symmetry-adapted angular functions that transform as an appropriate irreducible representation (IRR) of the molecular point group (Burke, Chandra and Gianturco, 1972). Substituting this expansion into Eq.…”

Section: Molecular Frame Representationmentioning

confidence: 99%

Electron Scattering by Atoms, Ions, and Molecules

Bartschat

Burke

Crowe

2009

Digital Encyclopedia of Applied Physics

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A summary is given of many important advances in the scattering of electrons from atoms, ions, and molecules up to the summer of 2008. Recently introduced experimental techniques, which lead to more efficient studies, are discussed together with a wide range of increasingly sophisticated theoretical methods. Examples of experimental and theoretical data are presented and compared where appropriate.

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Electron-molecule interactions. IV. Scattering by polyatomic molecules

Cited by 183 publications

References 8 publications

Conformational Effects on Circular Dichroism in the Photoelectron Angular Distribution

Conformational Effects on Circular Dichroism in the Photoelectron Angular Distribution

Time‐Resolved Photoelectron Spectroscopy of Nonadiabatic Dynamics in Polyatomic Molecules

Electron Scattering by Atoms, Ions, and Molecules

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