scholarly journals Approximate reconstruction of torsional potential energy surface based on voronoi tessellation

2020 ◽  
Author(s):  
Chengming He ◽  
Yicheng Chi ◽  
Peng Zhang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Voronoi Tessellation ◽  
Torsional Potential ◽  
Approximate Reconstruction

The vibrationally adiabatic torsional potential energy surface of trans-stilbene

2007 ◽  
Vol 440 (1-3) ◽  
pp. 7-11 ◽  
Author(s):  
Praveen D. Chowdary ◽  
Todd J. Martinez ◽  
Martin Gruebele
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Torsional Potential ◽  
Trans Stilbene

First-principles computational studies of the torsional potential energy surface of the sec-butyl radical

2011 ◽  
Vol 89 (12) ◽  
pp. 1469-1476 ◽  
Author(s):  
Ya Kun Chen ◽  
Yan Alexander Wang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
First Principles ◽  
Density Functional ◽  
Energy Surface ◽  
Zero Point ◽  
Basis Set ◽  
Gauche Conformation ◽  
Torsional Potential ◽  
Butyl Radical

First-principles calculations were carried out to investigate the torsional potential energy surface (PES) of the sec-butyl radical. All the wave function methods employed predict a cis-like stable conformation with a dihedral angle of about 47° in addition to the trans-like global minimum conformation and a gauche conformation. However, most of the popular density functional approaches predict only the latter two local minima and lack the cis conformation that was experimentally observed. On the other hand, some density functional methods that incorporate the exact exchange and asymptotically corrected correlation functionals can locate the cis conformation successfully. The basis-set effect was also measured using popular B3LYP and MP2 Hamiltonians: only moderate shape changes were found for PES profiles upon basis-set variations. The stationary structures and their Hessians were obtained at both MP2 and B3LYP levels, with or without incorporating the zero-point energies. Opposite to the relative stability within the Born–Oppenheimer approximation, the cis conformation is more stable than the gauche conformation upon the zero-point correction, consistent with the experiment observations.

The extremely flat torsional potential energy surface of oxalyl chloride

2005 ◽  
Vol 122 (23) ◽  
pp. 234313 ◽  
Author(s):  
Sunghwan Kim ◽  
Steven E. Wheeler ◽  
Nathan J. DeYonker ◽  
Henry F. Schaefer
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Oxalyl Chloride ◽  
Torsional Potential

Torsional potential energy surface of acetone in the S1 (n,) state

1996 ◽  
Vol 365 (1) ◽  
pp. 29-37 ◽  
Author(s):  
Osamu Setokuchi ◽  
Masaru Sato ◽  
Sadao Matuzawa ◽  
Yukio Simizu
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Torsional Potential
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