scholarly journals Molecular Properties Obtained by Analysis of Electronic Spectra Containing Interference Dips. Comparisons of Analytical Equations and Exact Models Based on Coupled Potential Energy Surfaces

2003 ◽  
Vol 107 (9) ◽  
pp. 1258-1267 ◽  
Author(s):  
Guillaume Bussière ◽  
Christian Reber ◽  
Daniel Neuhauser ◽  
Derek A. Walter ◽  
Jeffrey I. Zink
Keyword(s):  
Potential Energy ◽  
Electronic Spectra ◽  
Potential Energy Surfaces ◽  
Molecular Properties ◽  
Energy Surfaces

scholarly journals Molecular properties and potential energy surfaces of the cyanides of the groups 1 and 11 metal atoms

2007 ◽  
Vol 126 (24) ◽  
pp. 244313 ◽  
Author(s):  
Dong-ki Lee ◽  
Ivan S. Lim ◽  
Yoon Sup Lee ◽  
Denis Hagebaum-Reignier ◽  
Gwang-Hi Jeung
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Molecular Properties ◽  
Metal Atoms ◽  
Energy Surfaces

Accurate global adiabatic potential energy surfaces for three low-lying electronic states of AlH2 free radicals

2020 ◽  
Vol 22 (45) ◽  
pp. 26544-26551
Author(s):  
Shijie Chai ◽  
Hainan Wang ◽  
Yanling Lü ◽  
Qiang Guo ◽  
Yongqing Li
Keyword(s):  
Free Radicals ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Molecular Properties ◽  
Adiabatic Potential ◽  
Dynamical Characteristics ◽  
Significant Potential ◽  
Energy Surfaces ◽  
First Time

In order to obtain the all-round molecular properties of AlH2 system and the dynamical characteristics of Al + H2 (v = 0, j = 0) → H + AlH reaction, three significant potential energy surfaces of AlH2 (X2A1, 2B1 and 2B2) are constructed for the first time.

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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