Zobrazeno 1 - 10 of 42 pro vyhledávání: '"R. P. Messmer"'
1
Recent applications of the SCF-Xα scattered-wave method to systems of catalytic and biocatalytic importance
Autor: K. H. Johnson, R. P. Messmer
Publikováno v: International Journal of Quantum Chemistry. 10:147-153
A review of recent applications of the SCF-Xα scattered-wave (SW) method to prototype clusters and complexes of importance in homogeneous, heterogeneous, and biological catalysis is presented.
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ae0c1fa1c8fbcf7676a0d1f5bdbb06a8
https://doi.org/10.1002/qua.560100815
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2
Recent applications of the SCF-Xα-SW method to some inorganic systems
Autor: R. P. Messmer, D. R. Salahub
Publikováno v: International Journal of Quantum Chemistry. 10:183-191
Results of calculations using the SCF-Xα-SW method are presented and discussed for the following systems: (1) the ozone molecule, (2) clusters of 5, 9, and 25 aluminum atoms and the interaction of an oxygen atom with such clusters as a model for oxy
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::af0ab4c0c61517840052b447ec626c94
https://doi.org/10.1002/qua.560100819
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3
A calculation of the optical and X-ray photoemission transitions of K2PtCI4
Autor: R. P. Messmer
Publikováno v: International Journal of Quantum Chemistry. 7:371-376
The self–consistent–field–Xa scattered–wave (scF–Xa–sw) method can be used in conjunction with the transition–state concept to obtain the excitation energies for transitions between the ground state and various singlet and triplet excit
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d968925622178fa609e97e80c9829da8
https://doi.org/10.1002/qua.560070745
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5
The charge state of C60(buckminsterfullerene) molecules adsorbed on a metal surface: theoretical considerations
Autor: S C Erwin, M Y Jiang, R P Messmer, E Burstein
Publikováno v: Physica Scripta. :207-213
The charge state of a C60 molecule is strongly dependent on its environment. We discuss the factors that determine the charge state of C60 molecules adsorbed on metal substrates. An estimate of the charge state of a C60 molecule adsorbed without cova
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e90a64713a2ad8a0d9dceb650da70786
https://doi.org/10.1088/0031-8949/1992/t42/033
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9
Ab initiocluster-model study of the electronic ground-state and photoemission properties ofNiN2and NiCO: Models for chemisorption
Autor: C. M. Kao, R. P. Messmer
Publikováno v: Physical Review B. 31:4835-4847
The ground state of the linear ${\mathrm{NiN}}_{2}$ cluster is found, from generalized valence-bond configuration-interaction calculations, to be a $^{1}\mathrm{\ensuremath{\Sigma}}^{+}$ state with a short Ni--N distance of 1.64 A\r{} and a Ni--${\ma
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::74bb21b6c29d7fd79c2263bb4aafeb9b
https://doi.org/10.1103/physrevb.31.4835
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10
Many‐electron effects in the photoelectron spectra of condensed nitric oxide
Autor: R. P. Messmer, C. M. Kao, T. C. Caves
Publikováno v: Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films. 2:922-926
The valence and core level photoelectron spectra of NO condensed on various substrates as obtained by Tonner et al. can be successfully explained using an NO dimer model in which the two NO molecules form a weak N–N bond via the 2π orbitals of the
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f407c2a002c84e853ffb86906b9cf48c
https://doi.org/10.1116/1.572549
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