scholarly journals Active learning of potential-energy surfaces of weakly bound complexes with regression-tree ensembles

2021 ◽  
Vol 155 (14) ◽  
pp. 144109
Author(s):  
Yahya Saleh ◽  
Vishnu Sanjay ◽  
Armin Iske ◽  
Andrey Yachmenev ◽  
Jochen Küpper
Keyword(s):  
Active Learning ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Regression Tree ◽  
Weakly Bound ◽  
Weakly Bound Complexes ◽  
Energy Surfaces

Chirality of weakly bound complexes: The potential energy surfaces for the hydrogen-peroxide−noble-gas interactions

2014 ◽  
Vol 141 (13) ◽  
pp. 134309 ◽  
Author(s):  
L. F. Roncaratti ◽  
L. A. Leal ◽  
F. Pirani ◽  
V. Aquilanti ◽  
G. M. e Silva ◽  
...  
Keyword(s):  
Hydrogen Peroxide ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Noble Gas ◽  
Weakly Bound ◽  
Weakly Bound Complexes ◽  
Gas Interactions ◽  
Energy Surfaces

Symmetry-adapted perturbation theory of potential-energy surfaces for weakly bound molecular complexes

1994 ◽  
Vol 307 ◽  
pp. 135-151 ◽  
Author(s):  
Tatiana Cwiok ◽  
Bogumil Jeziorski ◽  
Wlodzimierz Kolos ◽  
Robert Moszynski ◽  
Krzysztof Szalewicz
Keyword(s):  
Perturbation Theory ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Molecular Complexes ◽  
Weakly Bound ◽  
Energy Surfaces

scholarly journals Active learning in Gaussian process interpolation of potential energy surfaces

2018 ◽  
Vol 149 (17) ◽  
pp. 174114 ◽  
Author(s):  
Elena Uteva ◽  
Richard S. Graham ◽  
Richard D. Wilkinson ◽  
Richard J. Wheatley
Keyword(s):  
Active Learning ◽  
Potential Energy ◽  
Gaussian Process ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

scholarly journals Free Radical Isomerizations in Acetylene Bromoboration Reaction

Molecules ◽  
2021 ◽  
Vol 26 (9) ◽  
pp. 2501
Author(s):  
Hugo Semrád ◽  
Ctibor Mazal ◽  
Markéta Munzarová
Keyword(s):  
Activation Energy ◽  
Free Energy ◽  
Potential Energy Surfaces ◽  
Energy Profile ◽  
Solvation Model ◽  
Weakly Bound ◽  
Bond Rotation ◽  
Weakly Bound Complexes ◽  
Energy Surfaces ◽  
Radical Attack

The experimentally motivated question of the acetylene bromoboration mechanism was addressed in order to suggest possible radical isomerization pathways for the syn-adduct. Addition–elimination mechanisms starting with a bromine radical attack at the “bromine end” or the “boron end” of the C=C bond were considered. Dispersion-corrected DFT and MP2 methods with the SMD solvation model were employed using three all-electron bases as well as the ECP28MWB ansatz. The rate-determining, elimination step had a higher activation energy (12 kcal mol−1) in case of the “bromine end” attack due to intermediate stabilization at both the MP2 and DFT levels. In case of the “boron end” attack, two modes of C–C bond rotation were followed and striking differences in MP2 vs. DFT potential energy surfaces were observed. Employing MP2, addition was followed by either a 180° rotation through an eclipsed conformation of vicinal bromine atoms or by an opposite rotation avoiding that conformation, with 5 kcal mol−1 of elimination activation energy. Within B3LYP, the addition and rotation proceeded simultaneously, with a 9 (7) kcal mol−1 barrier for rotation involving (avoiding) eclipsed conformation of vicinal bromines. For weakly bound complexes, ZPE corrections with MP2 revealed significant artifacts when diffuse bases were included, which must be considered in the Gibbs free energy profile interpretation.

scholarly journals Potential Energy Surfaces for Unsaturated Hydrocarbons from Crossed Molecular Beams

1997 ◽  
Vol 50 (3) ◽  
pp. 683
Author(s):  
K. P. Stevenson ◽  
J. D. Close ◽  
P. L. Muiño ◽  
R. O. Watts
Keyword(s):  
Potential Energy ◽  
Cross Sections ◽  
Potential Energy Surfaces ◽  
Interaction Strength ◽  
Molecular Beams ◽  
Unsaturated Hydrocarbon ◽  
Atmospheric Gases ◽  
Weakly Bound ◽  
Energy Surfaces ◽  
Scattering Cross Sections

The total differential scattering cross sections for several important unsaturated hydrocarbon molecules with common atmospheric gases were measured in a crossed molecular beam apparatus. The experiments show quantum interferences which relate to potential energy surface parameters, such as the well depth and radial minimum. The damping of the quantum features, over contributions from experimental resolutions, provides information on the angular and radial anisotropies present in the potential energy surfaces. We have investigated two areas: (1) the role of the probe partner in determining the interaction strength for a given hydrocarbon target, and (2) the effect of increasing the overall length of the hydrocarbon molecule for a fixed probe. By comparing results for a class of scattering systems, we can identify chemical and physical trends that determine the van der Waals potential energy surfaces of larger molecules. We expect these results to aid in the prediction and interpretation of complementary experimental measurements on the high resolution infrared spectroscopy of weakly bound complexes.

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