FINITE-TEMPERATURE SIMULATION OF ABSORPTION SPECTRA IN SMALL ARGON-CLUSTER IONS ${\rm Ar}_n^ + $(n=3, 4, 8, 13, AND 19)

1996 ◽  
Vol 03 (01) ◽  
pp. 211-215 ◽  
Author(s):  
M. GRIGOROV ◽  
F. SPIEGELMANN
Keyword(s):  
Absorption Spectra ◽  
Finite Temperature ◽  
Potential Energy Surfaces ◽  
Monte Carlo Algorithm ◽  
Cluster Ions ◽  
Nuclear Motion ◽  
Spin Orbit Coupling ◽  
Metropolis Monte Carlo ◽  
Energy Surfaces

We report finite-temperature simulations of the absorption spectra of argon-cluster ions using a diatomics in molecules (DIM) Hamiltonian (including spin-orbit coupling) for the determination of the potential-energy surfaces (PES), a point-charge approximation for the dipole transition moments and a Metropolis Monte-Carlo algorithm for the nuclear motion. The dependency of the absorption spectrum on cluster size (3≤n≤19) and on temperature (100 K≤T≤500 K) is analyzed.

scholarly journals DFT Study on Adsorption of Acetone and Toluene on Silicene

2020 ◽  
Vol 36 (1) ◽  
Author(s):  
Pham Trong Lam ◽  
Ta Thi Luong ◽  
Vo Van On ◽  
An Dinh Van
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adsorption Mechanism ◽  
Simulation Method ◽  
Dft Study ◽  
Gap Opening ◽  
Energy Surfaces ◽  
And Diffusion

In this work, we investigated the adsorption mechanism of acetone and toluene on the surface of silicene by the quantum simulation method. The images of the potential energy surfaces for different positions of the adsorbate on the silicene surface were explored by Computational DFT-based Nanoscope tool for determination of the most stable configurations and diffusion possibilities. The charge transfer in order of 0.2 – 0.3 electrons and the tunneling gap opening of 18 – 23 meV due to acetone and toluene, respectively, suggest that silicene is considerably sensitive with these VOCs and can be used as the material in the fabrication of reusable VOC sensors.

An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2-

2021 ◽  
Author(s):  
Lina Uribe ◽  
Sara Gómez ◽  
Tommaso Giovannini ◽  
Franco Egidi ◽  
Albeiro Restrepo
Keyword(s):  
Potential Energy ◽  
Absorption Spectra ◽  
Potential Energy Surfaces ◽  
Quantum Potential ◽  
Water Molecules ◽  
Accurate Calculation ◽  
Charged Species ◽  
Energy Surfaces ◽  
Explicit Water

Accurate calculation of absorption spectra of aqueous NO2- requires rigorously sampling the quantum potential energy surfaces for microsolvation of NO2- with at least five explicit water molecules and embedding the...

scholarly journals New H2O–H2O collisional rate coefficients for cometary applications

2020 ◽  
Vol 498 (4) ◽  
pp. 5489-5497 ◽  
Author(s):  
C Boursier ◽  
B Mandal ◽  
D Babikov ◽  
M L Dubernet
Keyword(s):  
Cross Sections ◽  
Potential Energy Surfaces ◽  
Rate Coefficients ◽  
Molecular Systems ◽  
Large Sets ◽  
Alternative Approach ◽  
Collisional Rate Coefficients ◽  
Energy Surfaces ◽  
Good Agreement

ABSTRACT We re-introduce a semiclassical methodology based on theories developed for the determination of broadening coefficients. We show that this simple and extremely fast methodology provides results that are in good agreement with results obtained using the more sophisticate MQCT approach. This semiclassical methodology could be an alternative approach which allows to provide large sets of collisional data for very complex molecular systems. It saves time both on the determination of potential energy surfaces and on the collisional dynamical calculations. In addition, this paper provides more complete sets of rotational de-excitation cross-sections and rate coefficients of H2O perturbed by a thermal average of water molecules. Those data can be used in the radiative transfer modelling of cometary atmospheres.

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