Valence bond reading of ab initio molecular orbital cluster model wavefunctions: the nature of chemical bond in corundum

1994 ◽  
Vol 69 (1) ◽  
pp. 65-71 ◽  
Author(s):  
A. Clotet ◽  
J.M. Ricart ◽  
C. Sousa ◽  
F. Illas
Keyword(s):  
Ab Initio ◽  
Chemical Bond ◽  
Molecular Orbital ◽  
Cluster Model ◽  
Valence Bond ◽  
Nature Of Chemical Bond

The orthogonal valence bond interpretation of ab initio chemisorption cluster model wavefunctions

1993 ◽  
Vol 177 (1) ◽  
pp. 61-67 ◽  
Author(s):  
A. Clotet ◽  
J.M. Ricart ◽  
J. Rubio ◽  
F. Illas
Keyword(s):  
Ab Initio ◽  
Cluster Model ◽  
Valence Bond

The bonding mechanism of NO to Cu(111) An ab initio molecular orbital cluster model study

1993 ◽  
Vol 280 (3) ◽  
pp. A148
Author(s):  
M. Fernández-García ◽  
J.C. Conesa ◽  
F. Illas
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Cluster Model ◽  
Bonding Mechanism ◽  
Model Study

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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