Locating Exceptional Points on Multidimensional Complex-Valued Potential Energy Surfaces

2018 ◽  
Vol 9 (24) ◽  
pp. 6978-6984 ◽  
Author(s):  
Zsuzsanna Benda ◽  
Thomas-C. Jagau
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Exceptional Points ◽  
Multidimensional Complex ◽  
Energy Surfaces ◽  
Complex Valued

scholarly journals Nonadiabatic dynamics in multidimensional complex potential energy surfaces

2020 ◽  
Vol 11 (36) ◽  
pp. 9827-9835 ◽  
Author(s):  
Fábris Kossoski ◽  
Mario Barbatti
Keyword(s):  
Wave Function ◽  
Potential Energy ◽  
Complex Potential ◽  
Potential Energy Surfaces ◽  
Nonadiabatic Dynamics ◽  
Continuous Development ◽  
Surface Hopping ◽  
Multidimensional Complex ◽  
Function Norm ◽  
Energy Surfaces

Despite the continuous development of methods for describing nonadiabatic dynamics, there is a lack of multidimensional approaches for processes where the wave function norm is not conserved. A new surface hopping variant closes this knowledge gap.

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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