Potential energy surfaces for alkali plus noble gas pairs: a systematic comparison

2010 ◽  
Author(s):  
L. Aaron Blank ◽  
Gary S. Kedziora ◽  
David E. Weeks
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Noble Gas ◽  
Systematic Comparison ◽  
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

Noble gas dimers confined inside C70

2019 ◽  
Vol 21 (28) ◽  
pp. 15815-15822 ◽  
Author(s):  
Sara Gómez ◽  
Albeiro Restrepo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Noble Gas ◽  
Energy Surfaces ◽  
Noble Gas Dimers

The potential energy surfaces for the interior rotation of a series of pairs of noble gas atoms encapsulated in the C70 cavity have been explored.

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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