Výsledky vyhledávání - "JANET N. ALLISON"

Rates of molecular desoption from solid surfaces: Adsorption site dependence for CO on Ni(100)

Autor: Janet N. Allison, Yehuda Zeiri, Antonio Redondo, William A. Goddard

Publikováno v: Chemical Physics Letters. 97:387-391

The role of different adsorption sites on the rate of desorption of CO from Ni(100) surfaces has been studied using the classical stochastic diffusion theory (CSDT) formulation. The microscopic parameters of the system (force constants and bond energ

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c606dacf3a9669bcdd92f925cfa222e6
https://doi.org/10.1016/0009-2614(83)80514-4

Zobrazit plný text záznamu

The lower electronic states of MoN

Autor: Janet N. Allison, William A. Goddard

Publikováno v: Chemical Physics. 81:263-271

We find that the ground state of MoN( 4 Σ - ) has a covalent triple bond where the α bond is d 2 z-like on the Mo, leading to a quartet state with unpaired electrons in the Mo 5s. Mo 4dδ and Mo 4dδ orbitals. The first excited state ( 4 Π) corres

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5108e3d788643e72b1beba69725f5220
https://doi.org/10.1016/0301-0104(83)85320-8

Zobrazit plný text záznamu

Geometry, vibrational frequencies, and ionization potentials for CO/Ni(100); explanation of the disappearance of the 5σ peak in PES

Autor: William A. Goddard, Janet N. Allison

Publikováno v: Surface Science Letters. 110:L615-L618

Using a cluster of 14 Ni atoms to model a Ni(100) surface, we used ab initio methods [generalized valence bond (GVB)] to study CO chemisorbed at the on-top site. Reported are the optimum geometry, vibrational frequencies, and ionization potentials. W

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f86e3c31081eec5670ddd46a69318ee
https://doi.org/10.1016/0167-2584(81)90454-0

Zobrazit plný text záznamu

Alkali oxides. Analysis of bonding and explanation of the reversal in ordering of the 2.PI. and 2.SIGMA. states

Autor: Janet N. Allison, Robert J. Cave, William A. Goddard

Publikováno v: The Journal of Physical Chemistry. 88:1262-1268

Etude de la liaison dans MO (M=Li, Na, K, Rb, Cs) a l'aide de fonctions d'onde correlees ab initio: etat fondamental 2 Π pour M=Li, Na, K et 2 Σ + pour M=Rb, Cs. Interpretation

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ea5cd93f1e68b4a779606d52f8e44227
https://doi.org/10.1021/j150650a049

Zobrazit plný text záznamu

Oxidative dehydrogenation of methanol to formaldehyde*1

Autor: William A. Goddard, Janet N. Allison

Publikováno v: Journal of Catalysis. 92:127-135

Thermochemical results from ab initio quantum chemical calculations (generalized valence bond) are used to examine the reactions mechanism for H3COH + 1 2 O2→H2CO + H2O as catalyzed by MoO3. We find that surface dioxo sites are critical to activati

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0fb89036c5aada17862e7b84cc96003c
https://doi.org/10.1016/0021-9517(85)90242-8

Zobrazit plný text záznamu

Theoretical studies of CO/Ni(100): Geometry, vibrational frequencies and ionization potentials for the on-top site

Autor: Janet N. Allison, William A. Goddard

Publikováno v: Surface Science. 115:553-568

The chemisorption of CO on the (100) surface of Ni has been studied using an Ni14 cluster and generalized valence bond (GVB) methods. CO is found to bond perpendicular to the Ni surface with optimized NiC and CO bond distances of 1.94 and 1.15

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5a599bffb110731301fc5b3266f0fc1b
https://doi.org/10.1016/0039-6028(82)90387-9

Zobrazit plný text záznamu

Alkali oxide diatomics: Explanation of the change in ground state symmetry from LiO(2Π) CsO(2Σ+)

Autor: William A. Goddard, Janet N. Allison

Publikováno v: The Journal of Chemical Physics. 77:4259-4261

The ground state of CsO is 2Σ+, whereas the ground state of LiO is 2Π. Using purely ionic wave functions, we explain the origin of this effect in terms of a balance between Pauli repulsion (favoring 2Σ) and quadrupole attractions (favoring 2Π) an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e9f12d934a675a7c229f9f79ce336069
https://doi.org/10.1063/1.444306

Zobrazit plný text záznamu

Active Sites on Molybdate Surfaces, Mechanistic Considerations for Selective Oxidation, and Ammoxidation of Propene

Autor: JANET N. ALLISON, WILLIAM A. GODDARD

Publikováno v: Solid State Chemistry in Catalysis ISBN: 9780841209152

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::09b0863c039ec5297e48f518d421dcfc
https://doi.org/10.1021/bk-1985-0279.ch002

Zobrazit plný text záznamu

ChemInform Abstract: ALKALI OXIDES. ANALYSIS OF BONDING AND EXPLANATION OF THE REVERSAL IN ORDERING OF THE 2Π AND 2Σ STATES

Autor: William A. Goddard, Robert J. Cave, Janet N. Allison

Publikováno v: Chemischer Informationsdienst. 15

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dfb304d41a8daef99144a99ebd548c90
https://doi.org/10.1002/chin.198427003

Zobrazit plný text záznamu

Conference

Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.

Vyhledávací nástroje:

Upřesnit hledání