The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces

1998 ◽  
Vol 99 (2) ◽  
pp. 95-99 ◽  
Author(s):  
Jeremy N. Harvey ◽  
Massimiliano Aschi ◽  
Helmut Schwarz ◽  
Wolfram Koch
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Minimum Energy ◽  
Hybrid Approach ◽  
Triplet States ◽  
Phenyl Cation ◽  
Singlet And Triplet States ◽  
Energy Surfaces

scholarly journals Three states global fittings with improved long range: singlet and triplet states of H+3

2021 ◽  
Author(s):  
Alfredo Aguado ◽  
Octavio Roncero ◽  
Cristina Sanz-Sanz
Keyword(s):  
Potential Energy ◽  
Long Range ◽  
Potential Energy Surfaces ◽  
Triplet States ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Singlet And Triplet States ◽  
Lower Singlet ◽  
Energy Surfaces

Full dimensional analytical fits of the coupled potential energy surfaces for the three lower singlet and triplet adiabatic states of H+3 are developed, providing analytic derivatives and non-adiabatic coupling matrix elements.

scholarly journals Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N2O and dynamics for the N + NO ↔ O + N2 and N2 + O → 2N + O reactions

2020 ◽  
Vol 22 (33) ◽  
pp. 18488-18498 ◽  
Author(s):  
Debasish Koner ◽  
Juan Carlos San Vicente Veliz ◽  
Raymond J. Bemish ◽  
Markus Meuwly
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Vibrational Relaxation ◽  
Potential Energy Surfaces ◽  
Reproducing Kernel ◽  
Energy Surface ◽  
Ground States ◽  
Triplet States ◽  
Dynamical Study ◽  
Energy Surfaces

Reproducing kernel-based potential energy surface based on MRCI+Q/aug-cc-pVTZ energies for the triplet states of N2O and quasiclassical dynamical study for the reaction, dissociation and vibrational relaxation.

Partial Potential Energy Surfaces and Their Application to Reaction Resonances

2017 ◽  
Vol 42 (3) ◽  
pp. 300-305
Author(s):  
Ang-Yang Yu
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
Minimum Energy ◽  
Reactive Systems ◽  
Resonance State ◽  
Minimum Energy Path ◽  
Feshbach Resonances ◽  
Energy Surfaces ◽  
Elementary Chemical

Feshbach resonances are not restricted to small reactive systems such as F + H2 and I + HI but can be found in many reactive systems. In this paper, the concept of the partial potential energy surface (PPES) is introduced. It is shown that the dynamic “Lake Eyring” explains very well the existence of reactive resonances in elementary chemical reactions. In particular, the PPESs of the Cl + CH3CH2Br and Cl + CH3CH2CH2Br systems, including the minimum energy path and the vibrational potential energy curves, were constructed using quantum chemistry methods. Based on the constructed PPESs, the scattering resonance states of these reactions could be examined and the resonance state lifetimes were estimated.

Potential Energy Surfaces

2018 ◽  
Author(s):  
Niels Engholm Henriksen ◽  
Flemming Yssing Hansen
Keyword(s):  
Schrödinger Equation ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Schrodinger Equation ◽  
Minimum Energy ◽  
Electronic Energy ◽  
Hydrogen Atoms ◽  
Approximate Analytical Solutions ◽  
London Equation ◽  
Energy Surfaces

This chapter discusses potential energy surfaces, that is, the electronic energy as a function of the internuclear coordinates as obtained from the electronic Schrödinger equation. It focuses on the general topology of such energy surfaces for unimolecular and bimolecular reactions. To that end, concepts like saddle point, barrier height, minimum-energy path, and early and late barriers are discussed. It concludes with a discussion of approximate analytical solutions to the electronic Schrödinger equation, in particular, the interaction of three hydrogen atoms expressed in terms of Coulomb and exchange integrals, as described by the so-called London equation. From this equation it is concluded that the total electronic energy is not equal to the sum of H–H pair energies. Finally, a semi-empirical extension of the London equation—the LEPS method—allows for a simple but somewhat crude construction of potential energy surfaces.

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