Potential energy surfaces for simple chemical reactions:. Application of valence-bond techniques to the Li + HF ? LiF + H reaction

1977 ◽  
Vol 62 ◽  
pp. 77 ◽  
Author(s):  
Gabriel G. Balint-Kurti ◽  
Robert N. Yardley
Keyword(s):  
Potential Energy ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Valence Bond ◽  
Simple Chemical ◽  
Energy Surfaces

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.

Potential Energy Surfaces of Chemical Reactions

1983 ◽  
pp. 221-241 ◽  
Author(s):  
K. Morokuma ◽  
S. Kato ◽  
K. Kitaura ◽  
S. Obara ◽  
K. Ohta ◽  
...  
Keyword(s):  
Potential Energy ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Energy Surfaces
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