Potential energy surfaces for and energetics of the weakly-bound Al–H2 and B–H2 complexes

2000 ◽  
Vol 112 (13) ◽  
pp. 5722-5730 ◽  
Author(s):  
Jason Williams ◽  
Millard H. Alexander
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Weakly Bound ◽  
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

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

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

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.

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

2019 ◽  
Author(s):  
Ishita Bhattacharjee ◽  
Debashree Ghosh ◽  
Ankan Paul
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Molecular Orbital ◽  
High Spin ◽  
Potential Energy Surfaces ◽  
Valence Bond ◽  
Deep Minimum ◽  
State Potential ◽  
Energy Surfaces ◽  
Mo Theory

The question of quadruple bonding in C<sub>2</sub> has emerged as a hot button issue, with opinions sharply divided between the practitioners of Valence Bond (VB) and Molecular Orbital (MO) theory. Here, we have systematically studied the Potential Energy Curves (PECs) of low lying high spin sigma states of C<sub>2</sub>, N<sub>2</sub> and Be<sub>2</sub> and HC≡CH using several MO based techniques such as CASSCF, RASSCF and MRCI. The analyses of the PECs for the<sup> 2S+1</sup>Σ<sub>g/u</sub> (with 2S+1=1,3,5,7,9) states of C<sub>2</sub> and comparisons with those of relevant dimers and the respective wavefunctions were conducted. We contend that unlike in the case of N<sub>2</sub> and HC≡CH, the presence of a deep minimum in the <sup>7</sup>Σ state of C<sub>2</sub> and CN<sup>+</sup> suggest a latent quadruple bonding nature in these two dimers. Hence, we have struck a reconciliatory note between the MO and VB approaches. The evidence provided by us can be experimentally verified, thus providing the window so that the narrative can move beyond theoretical conjectures.

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