New hybrid method for reactive systems from integrating molecular orbital or molecular mechanics methods with analytical potential energy surfaces

2004 ◽  
Vol 121 (11) ◽  
pp. 5098-5108 ◽  
Author(s):  
Joaquı́n Espinosa-Garcı́a ◽  
Cipriano Rangel ◽  
Marta Navarrete ◽  
José C. Corchado
Keyword(s):  
Potential Energy ◽  
Molecular Mechanics ◽  
Molecular Orbital ◽  
Hybrid Method ◽  
Potential Energy Surfaces ◽  
Reactive Systems ◽  
Analytical Potential ◽  
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.

Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions

2000 ◽  
Vol 112 (6) ◽  
pp. 2718-2735 ◽  
Author(s):  
Yongho Kim ◽  
José C. Corchado ◽  
Jordi Villà ◽  
Jianhua Xing ◽  
Donald G. Truhlar
Keyword(s):  
Potential Energy ◽  
Molecular Mechanics ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

in the electronic triplet state: current status

2006 ◽  
Vol 364 (1848) ◽  
pp. 2889-2901 ◽  
Author(s):  
Alexander Alijah ◽  
António J.C Varandas
Keyword(s):  
Potential Energy ◽  
Triplet State ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
Theoretical Work ◽  
Current Status ◽  
Analytical Potential ◽  
Rovibrational States ◽  
Energy Surfaces ◽  
State 1

We review the theoretical work carried out on the tri-hydrogen ion in the electronic triplet state 1 3 E ′, which is split into a and 2 3 A ′ by vibronic interaction. We begin with an overview on analytical potential energy surfaces and calculations of rovibrational states by focusing on our own results, which are based on the most accurate potential energy surfaces available so far. This is followed by an examination of the selection rules and predictions of infrared transition frequencies. Finally, we discuss the Slonczewski resonance states supported by the upper sheet of the potential energy surface. Theoretical work reported here may be of interest for future experiments on the title ion.

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