Download full-text PDF |
Source |
|---|
Publication Analysis
Top Keywords
Similar Publications
Rotational Mode-Specificity in the Cl + CH → HCl + CH Reaction.
J Phys Chem A
April 2022
MTA-SZTE Lendület Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720, Hungary.
We perform rotational mode-specific quasi-classical trajectory simulations using a high-quality ab initio analytical potential energy surface for the Cl(P) + CH → HCl + CH reaction. As ethane, being a prolate-type symmetric top, can be characterized by the and rotational quantum numbers, the excitation of two rotational modes, the tumbling (, = 0) and spinning (, = ) rotations of the reactant is carried out with = 10, 20, 30, and 40 at a wide range of collision energies. The impacts of rotational excitation on the reactivity, the mechanism, and the post-reaction distribution of energy are investigated: (1) exciting both rotational modes enhances the reactivity with the spinning rotation being more effective due to its coupling to the C-H stretching vibrational normal modes (C-H bond elongating effect) and larger rotational energies, (2) rotational excitation increases the dominance of direct rebound over the stripping mechanism, while collision energy favors the latter, (3) investing energy in tumbling rotation excites the translational motion of the products, while the excess spinning rotational energy readily flows into the internal degrees of freedom of the ethyl radical or, less significantly, into the HCl vibration, probably due to the pronounced rovibrational coupling in this case.
View Article and Find Full Text PDFVibrational mode-specific dynamics of the F(P) + CH → HF + CH reaction.
J Chem Phys
October 2021
MTA-SZTE Lendület Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720, Hungary.
We investigate the competing effect of vibrational and translational excitation and the validity of the Polanyi rules in the early- and negative-barrier F(P) + CH → HF + CH reaction by performing quasi-classical dynamics simulations on a recently developed full-dimensional multi-reference analytical potential energy surface. The effect of five normal-mode excitations of ethane on the reactivity, the mechanism, and the post-reaction energy flow is followed through a wide range of collision energies. Promoting effects of vibrational excitations and interaction time, related to the slightly submerged barrier, are found to be suppressed by the early-barrier-induced translational enhancement, in contrast to the slightly late-barrier Cl + CH reaction.
View Article and Find Full Text PDFPhotodissociation of [Ar-N] induced by near-IR femtosecond laser fields by ion-trap time-of-flight mass spectrometry.
J Chem Phys
May 2021
Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.
Photodissociation of [Ar-N] induced by a near-IR (800 nm) femtosecond laser pulse is investigated using ion-trap time-of-flight mass spectrometry. The intra-complex charge transfer proceeding in the course of the decomposition of the electronically excited Ar(P)⋯N(XΣ ), prepared by the photoexcitation of the electronic ground Ar(S)⋯N (XΣ ), is probed by the ion yields of Ar and N . The yield ratio γ of N with respect to the sum of the yields of Ar and N is determined to be γ = 0.
View Article and Find Full Text PDFWe demonstrate coherent storage and retrieval of pulsed light using the atomic frequency comb protocol in a room temperature alkali vapor. We utilize velocity-selective optical pumping to prepare multiple velocity classes in the =4 hyperfine ground state of cesium. The frequency spacing of the classes is chosen to coincide with the =4-=5 hyperfine splitting of the 6 excited state, resulting in a broadband periodic absorbing structure consisting of two usually Doppler-broadened optical transitions.
View Article and Find Full Text PDFParcellation-based anatomic modeling of the default mode network.
Brain Behav
February 2021
Centre for Minimally Invasive Neurosurgery, Prince of Wales Private Hospital, Sydney, NSW, Australia.
Background: The default mode network (DMN) is an important mediator of passive states of mind. Multiple cortical areas, such as the anterior cingulate cortex, posterior cingulate cortex, and lateral parietal lobe, have been linked in this processing, though knowledge of network connectivity had limited tractographic specificity.
Methods: Using resting-state fMRI studies related to the DMN, we generated an activation likelihood estimation (ALE).
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!