scholarly journals Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone

2020 ◽  
Vol 16 (9) ◽  
pp. 5474-5484 ◽  
Author(s):  
Debasish Koner ◽  
Markus Meuwly
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Reproducing Kernel ◽  
Polyatomic Molecules ◽  
Energy Surfaces

Multiperturbation approach to potential energy surfaces for polyatomic molecules

1995 ◽  
Vol 102 (12) ◽  
pp. 4919-4930 ◽  
Author(s):  
Donald H. Galvan ◽  
Moh’d Abu‐Jafar ◽  
Frank C. Sanders
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Polyatomic Molecules ◽  
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.

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