A new algorithm for predicting triplet-triplet energy-transfer activated complex coordinate in terms of accurate potential-energy surfaces

2005 ◽  
Vol 123 (10) ◽  
pp. 104108 ◽  
Author(s):  
Luis Manuel Frutos ◽  
Obis Castaño
Keyword(s):  
Energy Transfer ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Triplet Energy ◽  
Energy Surfaces ◽  
Triplet Energy Transfer ◽  
Activated Complex

DFT Study of the Spin-Forbidden Reaction of N2O with CO Catalysed by Y+ Ions

2017 ◽  
Vol 42 (1) ◽  
pp. 1-7
Author(s):  
Yongchun Tong ◽  
Qingyun Wang ◽  
Xinjian Xu ◽  
Yongcheng Wang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Basis Sets ◽  
Intrinsic Reaction Coordinate ◽  
Effective Core Potential ◽  
Triplet Energy ◽  
Core Potential ◽  
Metal Atoms ◽  
Cyclic Reaction ◽  
Energy Surfaces

The mechanism of the cyclic reaction N2O(X1Σ+) + CO(1Σ+) → N2(X1Σg+) + CO2(1Σg+) catalysed by Y+ ions has been investigated on both singlet and triplet potential energy surfaces. The reactions were investigated by means of the relativistic effective core potential together with the Stuttgart basis sets on Y and the UB3LYP/6-311G** level of theory on non-metal atoms. The crossings involved between the singlet and triplet energy surfaces have been investigated by means of the intrinsic reaction coordinate approach used by Yoshizawa et al. Furthermore, both steps of the reaction are exothermic and the overall reaction is exothermic by 361.12 kJ mol−1.

More complex systems

2003 ◽  
Keyword(s):  
Energy Transfer ◽  
Potential Energy ◽  
Complex Systems ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Polyatomic Molecules ◽  
Polyatomic Systems ◽  
Energy Surfaces ◽  
Semi Empirical

By more complex systems we mean systems containing on the order of hundreds or thousands of atoms, or molecules with less atoms but with “complicated” motions, the latter being the case when considering collisions between polyatomic molecules. In the present chapter we deal with quantum-classical methods for treating energy transfer in collisions involving polyatomic molecules, molecule surface scattering, reactions in polyatomic systems and solution. We will assume that it is possible to construct realistical potential energy surfaces for the systems. Obviously, these surfaces will be of empirical or semi-empirical nature. In some of the methods, as for instance the reaction path method, one tries to minimize the information needed on potential energy surfaces. Chemical reactions and energy transfer processes in the gas phase are often studied using just a single adiabatic Born-Oppenheimer potential energy surface. However non-adiabatic effects, that is, coupling between different electronic states, is an important aspect in chemistry. If the coupling between the various electronic states can be neglected, the “electronic” effect reduces to that of a statistical degeneracy factor ge [180].

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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