@Article{RagniBitPruBarPos:2016:IIEfTe,
author = "Ragni, Mirco and Bitencourt, Ana Carla P. and Prudente, Frederico
V. and Barreto, Patr{\'{\i}}cia Regina Pereira and Posati,
Tamara",
affiliation = "{Universidade Estadual de Feira de Santana} and {Universidade
Estadual de Feira de Santana} and {Universidade Federal da Bahia
(UFBA)} and {Instituto Nacional de Pesquisas Espaciais (INPE)} and
{Consiglio Nazionale Delle Ricerche}",
title = "Umbrella motion of the methyl cation, radical, and anion
molecules: II. Effects of temperature on time dependent inversion
dynamics",
journal = "European Physical Journal D",
year = "2016",
volume = "70",
number = "3",
pages = "1427",
month = "Mar.",
keywords = "Molecular Physics, chemical Physics.",
abstract = "The main purpose of the present work is to characterize the
umbrella inversion motion of the CH3 +, CH3 and CH3 - molecules as
a function of the environmental conditions. In particular, for the
three investigated species we have studied how temperature affects
times for umbrella inversion modes and their propagation velocity.
These data are used to predict the statistical behavior of the
reactions involving the AB3 like molecules and to relate the
umbrella potential with the rate constants. The second aspect of
this study concerns the molecular distribution charges as a
function of the umbrella opening angle and of the total charge.
The results have been used to calculate the induced electric field
on a probe charge located at a given position perpendicular to the
plane of the hydrogen atoms which is the most relevant for the
reaction. Obtained values are presented as a function of the
umbrella opening angle.",
doi = "10.1140/epjd/e2016-60531-1",
url = "http://dx.doi.org/10.1140/epjd/e2016-60531-1",
issn = "1434-6060",
language = "en",
targetfile = "ragni_umbrella.pdf",
urlaccessdate = "27 abr. 2024"
}