Consistent analytic representation of the two lowest potential energy surfaces for Li3, Na3, and K3

1985 ◽  
Vol 82 (12) ◽  
pp. 5597-5603 ◽  
Author(s):  
Todd C. Thompson ◽  
Grant Izmirlian ◽  
Stephen J. Lemon ◽  
Donald G. Truhlar ◽  
C. Alden Mead
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Analytic Representation ◽  
Energy Surfaces

scholarly journals Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen

2019 ◽  
Vol 151 (10) ◽  
pp. 104311 ◽  
Author(s):  
Yinan Shu ◽  
Joanna Kryven ◽  
Antonio Gustavo Sampaio de Oliveira-Filho ◽  
Linyao Zhang ◽  
Guo-Liang Song ◽  
...  
Keyword(s):  
Potential Energy ◽  
Molecular Hydrogen ◽  
Potential Energy Surfaces ◽  
Analytic Representation ◽  
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.

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