A new method for constructing multidimensional potential energy surfaces by a polar coordinate interpolation technique

2003 ◽  
Vol 381 (1-2) ◽  
pp. 177-186 ◽  
Author(s):  
Satoshi Maeda ◽  
Koichi Ohno
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
New Method ◽  
Interpolation Technique ◽  
Polar Coordinate ◽  
Energy Surfaces

scholarly journals Coupled wave-packets for non-adiabatic molecular dynamics: a generalization of Gaussian wave-packet dynamics to multiple potential energy surfaces

2016 ◽  
Vol 7 (8) ◽  
pp. 4905-4911 ◽  
Author(s):  
Alexander White ◽  
Sergei Tretiak ◽  
Dmitry Mozyrsky
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Wave Packet ◽  
Potential Energy Surfaces ◽  
Wave Packets ◽  
New Method ◽  
Wave Packet Dynamics ◽  
Adiabatic Dynamics ◽  
Energy Surfaces ◽  
Coupled Wave

Coupled wave-packets for non-adiabatic dynamics is a new method for simulation of molecular dynamics on coupled potential energy surfaces, which efficiency and correctly accounts for decoherence and interferences effects.

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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