Collisional dissipation of the laser-induced alignment of ethane gas: A requantized classical model.

J Chem Phys

Laboratoire Interdisciplinaire Carnot de Bourgogne (ICB), UMR 6303 CNRS-Université, Bourgogne-Franche Comté, 9 Ave. A. Savary, BP 47 870, F-21078 Dijon Cedex, France.

Published: October 2018

We present the first theoretical study of collisional dissipation of the alignment of a symmetric-top molecule (ethane gas) impulsively induced by a linearly polarized non-resonant laser field. For this, Classical Molecular Dynamics Simulations (CMDSs) are carried out for an ensemble of CH molecules based on knowledge of the laser-pulse characteristics and on an input intermolecular potential. These provide, for a given gas pressure and initial temperature, the orientations of all molecules at all times from which the alignment factor is directly obtained. Comparisons with measurements show that these CMDSs well predict the permanent alignment induced by the laser pulse and its decay with time but, as expected, fail in generating alignment revivals. However, it is shown that introducing a simple requantization procedure in the CMDS "creates" these revivals and that their predicted dissipation decay agrees very well with measured values. The calculations also confirm that, as for linear molecules, the permanent alignment of ethane decays more slowly than the transient revivals. The influence of the intermolecular potential is studied as well as that of the degree of freedom associated with the molecular rotation around the symmetry axis. This reveals that ethane practically behaves as a linear molecule because the intermolecular potential is only weakly sensitive to rotation around the C-C axis.

Download full-text PDF

Source
http://dx.doi.org/10.1063/1.5046899DOI Listing

Publication Analysis

Top Keywords

intermolecular potential
12
collisional dissipation
8
alignment ethane
8
ethane gas
8
permanent alignment
8
alignment
6
dissipation laser-induced
4
laser-induced alignment
4
ethane
4
gas requantized
4

Similar Publications

The self-assembly of fibrin is a vital process in blood clotting, primarily facilitated by the interactions between knobs "A" and "B" in the central E region of one molecule and the corresponding holes "a" and "b" in the peripheral D regions of two other fibrin molecules. However, the precise function of the interactions between knob "B" and hole "b" during fibrin polymerization remains a subject of ongoing debate. The present study focuses on investigating intermolecular interactions between knob "B" and hole "b".

View Article and Find Full Text PDF

We derive a new expression for the strength of a hydrogen bond (VHB) in terms of the elongation of the covalent bond of the donor fragment participating in the hydrogen bond (ΔrHB) and the intermolecular coordinates R (separation between the heavy atoms) and θ (deviation of the hydrogen bond from linearity). The expression includes components describing the covalent D-H bond of the hydrogen bond donor via a Morse potential, the Pauli repulsion, and electrostatic interactions between the constituent fragments using a linear expansion of their dipole moment and a quadratic expansion of their polarizability tensor. We fitted the parameters of the model using ab initio electronic structure results for six hydrogen bonded dimers, namely, NH3-NH3, H2O-H2O, HF-HF, H2O-NH3, HF-H2O, and HF-NH3, and validated its performance for extended parts of their potential energy surfaces, resulting in a mean absolute error ranging from 0.

View Article and Find Full Text PDF

Novel D-Ribofuranosyl Tetrazoles: Synthesis, Characterization, In Vitro Antimicrobial Activity, and Computational Studies.

ACS Omega

January 2025

Applied Chemistry and Environment Laboratory, Applied Bioorganic Chemistry Team, Faculty of Science, Ibn Zohr University, Agadir 80000, Morocco.

The goal of this study was to synthesize and evaluate new antimicrobial compounds. We specifically focused on the development of 2,5-disubstituted tetrazole derivatives containing the O-methyl-2,3-O-isopropylidene-(D)-ribofuranoside groups through N-alkylation reactions. The synthesized compounds were characterized using H and C nuclear magnetic resonance (NMR) spectroscopy.

View Article and Find Full Text PDF

High resolution infrared spectra of water-CO dimers are further studied using tunable infrared sources to probe a pulsed slit jet supersonic expansion. The relatively weak transition of DO-CO in the DO ν fundamental region (≈2760 cm) is observed for the first time, as are various spectra of DO-CO. Combination bands involving the intermolecular in plane geared bend (disrotatory) mode are observed for HO-CO (≈1642, 2397 cm) in the HO ν and CO ν regions, for HDO-CO (≈2761 cm) in the HDO ν region, and for DO-CO (≈2386, 2705 and 2821 cm) in the CO ν, DO ν, and DO ν regions.

View Article and Find Full Text PDF

Coumarin Analogues as Promising Anti-Obesity Agents: In Silico Design, Synthesis, and In Vitro Pancreatic Lipase Inhibitory Activity.

Chem Biol Drug Des

January 2025

Laboratory of Natural Product Chemistry, Department of Pharmacy, Birla Institute of Technology and Science, Pilani (BITS Pilani), Pilani, Rajasthan, India.

A set of coumarin-3-carboxamide analogues were designed, synthesized, and evaluated for their ability to impede pancreatic lipase (PL) activity. Out of all the analogues, 5dh and 5de demonstrated promising inhibitory activity against PL, as indicated by their respective IC values of 9.20 and 11.

View Article and Find Full Text PDF

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!