Intrinsic reaction coordinate calculations for very flat potential energy surfaces: application to singlet disilenylidene isomerization

1989 ◽  
Vol 93 (1) ◽  
pp. 118-125 ◽  
Author(s):  
Shiro Koseki ◽  
Mark S. Gordon
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Energy Surfaces

Global potential energy surfaces of water clusters; reaction coordinate and annealing analyses

1998 ◽  
Vol 77 (1-3) ◽  
pp. 95-103 ◽  
Author(s):  
Akinori Baba ◽  
Junji Tanaka ◽  
Shinji Saito ◽  
Masakazu Matsumoto ◽  
Iwao Ohmine
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Water Clusters ◽  
Reaction Coordinate ◽  
Energy Surfaces

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.

Homology of Potential Energy Surfaces

1986 ◽  
Vol 41 (9) ◽  
pp. 1118-1122
Author(s):  
Ariel Fernández
Keyword(s):  
Potential Energy ◽  
Configuration Space ◽  
Potential Energy Surfaces ◽  
Transition States ◽  
Chemical Species ◽  
Basins Of Attraction ◽  
Intrinsic Reaction Coordinate ◽  
Sigmatropic Rearrangements ◽  
Stable Chemical ◽  
Energy Surfaces

It is shown that all the adjacency relations for the basins of attraction of stable chemical species and transition states can be derived from the topology of the pattern of intrinsic-reaction-coordinate- and-separatix trajectories in the nuclear configuration space.The results are applied to thermal [1,3] sigmatropic rearrangements and they show that even the symmetry-forbidden path proceeds concertedly. The corresponding homological formulas giving the adjacency relations are derived.

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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