We present a new theoretical method to treat atom-rigid bender inelastic collisions at the Close Coupling (RB-CC) level in the space fixed frame. The coupling between rotation and bending is treated exactly within the rigid bender approximation and we obtain the cross section for the rotational transition between levels belonging to different bending levels. The results of this approach are compared with those obtained when using the rigid bender averaged approximation (RBAA) introduced in our previous work dedicated to this system. We discuss the validity of this approximation and of the previous studies based on rigid linear HCN. We find that l-type transitions cross sections have to be calculated at the RB-CC level for the He-HCN collision while pure rotational transitions cross sections may be calculated accurately at the RBAA level.
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J Phys Chem Lett
November 2024
Department of Physics and Astronomy and Center for Simulational Physics, University of Georgia, Athens, Georgia 30602, United States.
The rovibrational level populations, and subsequent emission in various astrophysical environments, are driven by inelastic collision processes. The available rovibrational rate coefficients for water have been calculated using a number of approximations. We present a numerically exact calculation for the rovibrational quenching for all water vibrational modes due to collisions with atomic hydrogen.
View Article and Find Full Text PDFChemphyschem
August 2024
UMR5255-CNRS, Université de Bordeaux, 351 cours de la libération, F-33405, Talence, France.
The vibrational relaxation of the first excited bending state of DO induced by collision with He is studied at the close coupling level and using the Rigid Bender approximation. A new 4D potential energy surface is calculated and reported for this system. It is then used to determine the low-lying bound states of the DO-He van der Waals complex and to perform scattering calculations.
View Article and Find Full Text PDFChemphyschem
May 2024
UMR5255-CNRS, Université de Bordeaux, 351 cours de la libération, F-33405, Talence, France.
The bending relaxation of HO and DO by collisions with Ar is studied at the Close Coupling level. Two new 4D PES are developed for these two systems. They are tested by performing rigid rotor calculations as well as by computing the DO-Ar bound states.
View Article and Find Full Text PDFJ Cheminform
December 2023
Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Rd, Cambridge, CB2 1EW, UK.
Identifying bioactive conformations of small molecules is an essential process for virtual screening applications relying on three-dimensional structure such as molecular docking. For most small molecules, conformer generators retrieve at least one bioactive-like conformation, with an atomic root-mean-square deviation (ARMSD) lower than 1 Å, among the set of low-energy conformers generated. However, there is currently no general method to prioritise these likely target-bound conformations in the ensemble.
View Article and Find Full Text PDFFront Bioeng Biotechnol
September 2023
Chair of Product Development, Department of Mechanical Engineering, Ruhr-University Bochum, Bochum, Germany.
Most spine models belong to either the musculoskeletal multibody (MB) or finite element (FE) method. Recently, coupling of MB and FE models has increasingly been used to combine advantages of both methods. Active hybrid FE-MB models, still rarely used in spine research, avoid the interface and convergence problems associated with model coupling.
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