Zobrazeno 1 - 10
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pro vyhledávání: '"Alison J. Marks"'
Autor:
Alison J. Marks
Publikováno v:
The Journal of Chemical Physics. 114:1700-1708
Nonadiabatic Monte Carlo transition-state theory is used to explore competing C–Cl and C–Br bond fission processes in a simple model of 1[n,π*(CO)] photoexcited bromoacetyl chloride. Morse potentials are used to represent bond stretching coordin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::13048f42a5b4170a69843badf777fd5b
https://doi.org/10.1063/1.1333702
https://doi.org/10.1063/1.1333702
Publikováno v:
The Journal of Physical Chemistry A. 104:7181-7188
An unanswered question in collision-induced rotational transfer (RT) centers on the similarities that characterize the distributions of Δj states despite very large differences in mass and chemical composition of collision partners (Clegg, S. M.; Bu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eecbc87d935dd13c8aaf3ce62da0cbc9
https://doi.org/10.1021/jp994392b
https://doi.org/10.1021/jp994392b
Publikováno v:
The Journal of Chemical Physics. 111:9287-9295
We describe a quantitative angular momentum (AM) model for predicting rotational transfer (RT) and vibrotational transfer (VRT) in collisions between CO2 and hot H atoms. This molecule is important in several contexts, not least as a bridge between t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4680926aa25413448a1473ea8e8dd7f9
https://doi.org/10.1063/1.480030
https://doi.org/10.1063/1.480030
Autor:
Alison J. Marks
Publikováno v:
The Journal of Chemical Physics. 108:1438-1446
Two microcanonical sampling methods for constraining zero-point energy (ZPE) within classical Monte Carlo transition-state theory (MCTST) are described. Each is based on the efficient microcanonical sampling method [H. W. Schranz, S. Nordholm, and G.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cf6a14e3225a39bc2e41c62a617ef0d8
https://doi.org/10.1063/1.475516
https://doi.org/10.1063/1.475516
Autor:
Alison J. Marks
Publikováno v:
The Journal of Chemical Physics. 106:6977-6984
A microcanonical (fixed energy) Monte Carlo method is described for the study of weakly bound heteroclusters. A model for calculating classical vibrational frequency shifts is also presented. Preliminary results are reported for He8I2 and Ar8I2 clust
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::07726d47aa2b4915064e3f1b4b00abc4
https://doi.org/10.1063/1.473721
https://doi.org/10.1063/1.473721
Publikováno v:
The Journal of Physical Chemistry. 100:3888-3891
In the recently proposed angular momentum (AM) theory of collision-induced rotational transfer, the probability distribution of effective impact parameter (or torque arm) plays a central role as the means via which linear momentum is converted to AM.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0bc74b3ec16d2d178fd47cb141ac87d1
https://doi.org/10.1021/jp952743q
https://doi.org/10.1021/jp952743q
Autor:
Alison J. Marks
Publikováno v:
The Journal of Chemical Physics. 102:3248-3255
Two formulations of microcanonical transition‐state theory are used to compute isomerization rate constants k(E,J=0) for CD2HNC and CH3NC. The first of these uses a Monte Carlo method to approximate the classical flux integral expression for k(E,J=
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::21110cb4e93960a6485ed539aab4850e
https://doi.org/10.1063/1.468635
https://doi.org/10.1063/1.468635
Autor:
Alison J. Marks
Publikováno v:
The Journal of Chemical Physics. 100:8096-8102
Classical trajectory studies of CD2HNC isomerization have been carried out using a simple potential energy function. Mode‐specific effects are found to be small, and the fastest rate of reaction is observed for a microcanonical ensemble. Comparison
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e06aff720eb8b33b2b46791a00b1a407
https://doi.org/10.1063/1.466803
https://doi.org/10.1063/1.466803
Autor:
Alison J. Marks, Kosmas Prassides
Publikováno v:
Chemical Physics. 179:93-104
The influence of vibronic interactions on the magnetic properties of tetrahedral mixed-valence clusters is investigated for a system having one “core” electron at each metal center, and one “excess”, delocalisable electron. The aim of the mod
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6359bb5ac053858df6b01b20a3c40964
https://doi.org/10.1016/0301-0104(93)e0343-t
https://doi.org/10.1016/0301-0104(93)e0343-t
Autor:
Alison J. Marks, Kosmas Prassides
Publikováno v:
The Journal of Chemical Physics. 98:4805-4813
The distribution of an ‘‘excess’’ electron in a model mixed‐valence tetranuclear metal cluster with open‐shell ion cores is explored as a function of vibronic coupling, electron transfer, and electron exchange interactions. The system com
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::494cbdfcde15e1d6ba92470b3fc8b90c
https://doi.org/10.1063/1.464984
https://doi.org/10.1063/1.464984