Computed rotational rainbows from realistic potential energy surfaces

1985 ◽  
Vol 83 (3) ◽  
pp. 1049-1058 ◽  
Author(s):  
F. A. Gianturco ◽  
A. Palma
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Realistic Potential ◽  
Energy Surfaces

The functional states of angular quantum numbers and Ne + H2+(ν= 0,j= 2) → NeH++ H reaction mechanism

2018 ◽  
Vol 96 (12) ◽  
pp. 1395-1403 ◽  
Author(s):  
Emine Tanış ◽  
Engin Yılmaz ◽  
Ezman Karabulut
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Legendre Polynomials ◽  
Energy Surface ◽  
Molecular System ◽  
Title Reaction ◽  
Realistic Potential ◽  
Quantum Numbers ◽  
Functional States ◽  
Energy Surfaces

The behaviors of Legendre polynomials representing angular movements are independent of the type of reaction and can be studied in detail paying attention to the changes on effective and centrifugal potentials. For the title reaction, dynamic calculations taking into account the effects of potential energy surfaces have been investigated using the real wave packet method on the most realistic potential energy surface (LZHH) recently obtained. The total electrical dipoles and energies were also calculated in the corresponding quantum states of the molecular system.

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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