Intrinsic reaction coordinate of perturbed potential energy surfaces: Construction of perturbed energy profiles

1993 ◽  
Vol 47 (4) ◽  
pp. 307-317 ◽  
Author(s):  
Jordi Mestres ◽  
Miquel Duran
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Energy Profiles ◽  
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.

Proton Transfer to Organometallic Hydrides via Unconventional Hydrogen Bonding: Problems and Perspectives

2003 ◽  
Vol 217 (12) ◽  
pp. 1525-1538 ◽  
Author(s):  
N. V. Belkova ◽  
E. I. Gutsul ◽  
E. S. Shubina ◽  
L. M. Epstein
Keyword(s):  
Hydrogen Bonding ◽  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surfaces ◽  
Theoretical Studies ◽  
Energy Profiles ◽  
Metal Atoms ◽  
Energy Surfaces ◽  
Theoretical Results ◽  
Hydride Ligands

AbstractThis review summarizes the spectral and theoretical results concerning different ways of proton transfer through hydrogen bonds (HB) to metal atoms (XH···M) and hydride ligands (XH···HM) leading to classical and nonclassical cationic hydrides. The spectral (NMR, IR, UV-Vis in the temperature range 190–290K) and theoretical studies of the structural and energetic characteristics of HB intermediates and proton transfer allow the representation of the experimental energy profiles. The problems concerning the influence of different factors on the processes and potential energy surfaces requiring active investigations in this new area are discussed

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.

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