Mapping the Potential Energy Surfaces of the 1,6-Diphenyl-1,3,5-hexatriene Ground and Triplet States

1999 ◽  
Vol 121 (5) ◽  
pp. 895-902 ◽  
Author(s):  
Jack Saltiel ◽  
Janell M. Crowder ◽  
Shujun Wang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Triplet States ◽  
Energy Surfaces

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.

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.

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