Potential energy surfaces for excited neon atoms interacting with water molecules

1980 ◽  
Vol 73 (4) ◽  
pp. 1805-1813 ◽  
Author(s):  
John Bentley
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Water Molecules ◽  
Energy Surfaces

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...

Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states

2019 ◽  
Vol 21 (25) ◽  
pp. 13504-13525 ◽  
Author(s):  
Michael P. Metz ◽  
Krzysztof Szalewicz ◽  
János Sarka ◽  
Roland Tóbiás ◽  
Attila G. Császár ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Water Molecules ◽  
Vibrational States ◽  
Energy Surfaces ◽  
Environmental Relevance

Motivated by the energetic and environmental relevance of methane clathrates, highly accurate ab initio potential energy surfaces (PESs) have been developed for the three possible dimers of the methane and water molecules: (H2O)2, CH4·H2O, and (CH4)2.

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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