Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics

2020 ◽  
Vol 153 (24) ◽  
pp. 244301
Author(s):  
Riccardo Conte ◽  
Paul L. Houston ◽  
Chen Qu ◽  
Jeffrey Li ◽  
Joel M. Bowman
Keyword(s):  
Monte Carlo ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Zero Point ◽  
Stationary Points ◽  
Diffusion Monte Carlo ◽  
Point Energy ◽  
Semiclassical Dynamics

scholarly journals Full-dimensional potential energy surface for acetylacetone and tunneling splittings

2021 ◽  
Author(s):  
Chen Qu ◽  
Riccardo Conte ◽  
Paul L. Houston ◽  
Joel M. Bowman
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Stationary Points ◽  
Tunneling Splittings ◽  
Tunneling Dynamics

New, full-dimensional potential energy surface for acetylacetone allows for description of H-tunneling dynamics and characterization of stationary points.

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