Zobrazeno 1 - 10 of 44 pro vyhledávání: '"G A Gallup"'
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Akademický článek
Comment on ‘Dynamics of formation of anthracene anions in molecular clouds and protoplanetary atmospheres’
Autor: P D Burrow, G A Gallup
Publikováno v: New Journal of Physics, Vol 16, Iss 2, p 028001 (2014)
The shape resonances computed in the title paper are shown to be approximately 1.8 eV too high.
Externí odkaz: https://doaj.org/article/33bade101744474489471702b1f0d754
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2
The first-row hydrides and influences of orbital scaling on formally charged valence bond structures
Autor: G. A. Gallup, J. M. Norbeck
Publikováno v: International Journal of Quantum Chemistry. 7:161-168
A new technique has been used to make valence-bond calculations of the ground states of the hydrides of the first-row elements in their equilibrium geometries. A minimal atomic orbital basis set was used and the calculation was done with the orbitals
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6298ed550a764b1f9fcb64c5dad6dc6f
https://doi.org/10.1002/qua.560070721
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3
Atomic Spectral-Product Representations of Molecular Electronic Structure: Metric Matrices and Atomic-Product Composition of Molecular Eigenfunctions
Autor: J. D. Mills, P. W. Langhoff, Carl Winstead, Robert J. Hinde, G. A. Gallup, M. Ben-Nun, J. A. Boatz
Publikováno v: The Journal of Physical Chemistry A. 113:7687-7697
Recent progress is reported in development of ab initio computational methods for the electronic structures of molecules employing the many-electron eigenstates of constituent atoms in spectral-product forms. The approach provides a universal atomic-
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7cf37e8743b90470dd41c037a79e3957
https://doi.org/10.1021/jp901427x
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4
Assignments of Normally Unoccupied Orbitals to the Temporary Negative Ion States of Several Lanthanide NMR Shift Reagents and Comments on Resonance Involvement in Electron Circular Dichroism
Autor: A. M. Scheer, G. A. Gallup, T. J. Gay
Publikováno v: The Journal of Physical Chemistry A. 112:4029-4035
We have measured the total electron scattering cross sections of several NMR shift reagent molecules X(hfc)3, where X = Yb, Er, Eu and Pr, by means of electron transmission spectroscopy (ETS) to determine their vertical attachment energies. A strong
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::21958040675050573bda7f01a6597037
https://doi.org/10.1021/jp7115164
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5
Quantum-Mechanical Definition of Atoms and Chemical Bonds in Molecules
Autor: P W Langhoff, J. D. Mills, G A Gallup, J. A. Boatz
The apparent impossibility of making meaningful assignments of indistinguishable electrons to particular atomic nuclei in a chemical aggregate has seemingly precluded quantum-mechanical definition of fragment atomic Hamiltonian operators in a molecul
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6abcb0a3aafe3a2d107d5441c5701146
https://doi.org/10.21236/ada626631
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6
An investigation of electron helicity density in bromocamphor and dibromocamphor as a source of electron circular dichroism
Autor: A M Scheer, G A Gallup, T J Gay
Publikováno v: Journal of Physics B: Atomic, Molecular and Optical Physics. 39:2169-2181
We investigate the causes of electron-circular dichroism (ECD) in bromocamphor and dibromocamphor, focusing specifi cally on the electron helicity density of the target. Using electron transmission spectroscopy (ETS) and quantum chemical calculations
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::852f07ed4e20b90205dc9937ce4b7e43
https://doi.org/10.1088/0953-4075/39/9/006
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8
A lowest-order theory of vibrational excitation of polyatomic molecules upon resonant electron impact. Vibrational excitation in CH3Cl
Autor: G A Gallup
Publikováno v: Journal of Physics B: Atomic, Molecular and Optical Physics. 26:759-774
The author derives equations giving the differential cross section for excitation of vibrations by resonant electron impact in polyatomic molecules. The description 'lowest order' applies because many of the quantities are represented by Taylor's exp
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5a8f6310c7661261f78cb7fdacd28eab
https://doi.org/10.1088/0953-4075/26/4/014
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9
A theory of low-energy electron impact excitation of dipole-allowed molecular vibrations. An application to acetylene, C2H2
Autor: G A Gallup
Publikováno v: Journal of Physics B: Atomic, Molecular and Optical Physics. 23:2383S-2395S
The article outlines a theory for the direct excitation of dipole-allowed vibrations, v=0 to v=1, in polyatomic molecules. The molecule is modelled by the Hartree-Fock function in contrast to earlier treatments using a point dipole model. The discuss
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0b04b5569d900529018f0398d54c482a
https://doi.org/10.1088/0953-4075/23/13/027
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10
Low energy electron impact excitation of dipole allowed vibrations in CO and CO2
Autor: G A Gallup
Publikováno v: Journal of Physics B: Atomic, Molecular and Optical Physics. 23:2397S-2404S
Representing the molecules with their Hartree-Fock functions and the scattering amplitude with the Born approximation, the results from calculations on CO and CO2 show good agreement between the transition moments inferred from electron scattering ex
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8f76bad09cae522417b52db676221e8f
https://doi.org/10.1088/0953-4075/23/13/028
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