scholarly journals Exploring the potential energy surface of small lead clusters using the gradient embedded genetic algorithm and an adequate treatment of relativistic effects

RSC Advances ◽  
2018 ◽  
Vol 8 (1) ◽  
pp. 145-152 ◽  
Author(s):  
Walter A. Rabanal-León ◽  
William Tiznado ◽  
Edison Osorio ◽  
Franklin Ferraro
Keyword(s):  
Genetic Algorithm ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Crucial Role ◽  
Energy Surface ◽  
Relativistic Effects ◽  
Spin Orbit ◽  
Adequate Treatment ◽  
Structural Assignment

Theoretical inclusion of relativistic effects (scalar and spin–orbit) play a crucial role to assure an adequate structural assignment on lead clusters.

scholarly journals Probing the location of the unpaired electron in spin–orbit changing collisions of NO with Ar

2020 ◽  
Vol 22 (39) ◽  
pp. 22289-22301
Author(s):  
Cornelia G. Heid ◽  
Imogen P. Bentham ◽  
Victoria Walpole ◽  
Razvan Gheorghe ◽  
Pablo G. Jambrina ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Unpaired Electron ◽  
Energy Surface ◽  
Spin Orbit ◽  
Selective Sampling

The ability to orient NO molecules prior to collision with Ar atoms allows selective sampling of different potential energy surface regions and elucidation of the associated collision pathways.

An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction

2020 ◽  
Vol 22 (1) ◽  
pp. 344-353 ◽  
Author(s):  
Yang Liu ◽  
Jun Li
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Entrance Channel ◽  
Rate Coefficients ◽  
Spin Orbit ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics

Thermal rate coefficients for the Cl + CH4/CD4 reactions were studied on a new full-dimensional accurate potential energy surface with the spin–orbit corrections considered in the entrance channel.

Conformational space analysis of neutral and protonated glycine using a genetic algorithm for multi-modal search

2014 ◽  
Vol 13 (08) ◽  
pp. 1450067 ◽  
Author(s):  
B. El Merbouh ◽  
M. Bourjila ◽  
R. Tijar ◽  
R. Drissi El Bouzaidi ◽  
A. El Gridani ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Protonated Form ◽  
Conformational Space ◽  
Empirical Methods ◽  
Space Analysis ◽  
Semi Empirical

The genetic algorithm based on the Multi-Niche Crowding (MNC) method is used with the semi-empirical methods AM1 and PM3 in order to scan the potential energy surface (PES) of neutral and protonated glycine. The algorithm is implemented as a package of programs interfaced with MOPAC and piloted by scripts. Both methods AM1 and PM3 located six minima on the PES of neutral glycine and seven on the protonated glycine one, of which three are those of the N -protonated form and four of the O -protonated one.

Fitting potential energy surface of reactive systems via genetic algorithm

2006 ◽  
Vol 106 (13) ◽  
pp. 2650-2657 ◽  
Author(s):  
Wiliam Ferreira Da Cunha ◽  
Luiz Fernando Roncaratti ◽  
Ricardo Gargano ◽  
Geraldo Magela E Silva
Keyword(s):  
Genetic Algorithm ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Reactive Systems

Sub-microhartree accuracy potential energy surface for H3+ including adiabatic and relativistic effects. I. Calculation of the potential points

1998 ◽  
Vol 108 (7) ◽  
pp. 2831-2836 ◽  
Author(s):  
Wojciech Cencek ◽  
Jacek Rychlewski ◽  
Ralph Jaquet ◽  
Werner Kutzelnigg
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Relativistic Effects

Explicitly correlated potential energy surface of , including relativistic and adiabatic corrections

2006 ◽  
Vol 364 (1848) ◽  
pp. 2855-2876 ◽  
Author(s):  
Werner Kutzelnigg ◽  
Ralph Jaquet
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Relativistic Effects ◽  
Large Set ◽  
Excited Singlet ◽  
Correct Treatment ◽  
Nuclear Masses ◽  
Explicitly Correlated ◽  
State Potential

After a short historical account of the theory of the ion, two ab initio methods are reviewed that allow the computation of the ground-state potential energy surface (PES) of in the Born–Oppenheimer (BO) approximation, with microhartree or even sub-microhartree accuracy, namely the R12 method and the method of explicitly correlated Gaussians. The BO-PES is improved by the inclusion of relativistic effects and adiabatic corrections. It is discussed how non-adiabatic effects on rotation and vibration can be simulated by corrections to the moving nuclear masses. The importance of the appropriate analytic fit to the computed points of the PES for the subsequent computation of the rovibronic spectrum is addressed. Some recent extensions of the computed PES in the energy region above the barrier to linearity are reviewed. This involves a large set of input geometries and the correct treatment of the dissociation asymptotics, including the coupling with the first excited singlet state. Some comments on this state as well as on the lowest triplet state of are made. The paper ends with a few remarks on the ion .

Sub-microhartree accuracy potential energy surface for H3+ including adiabatic and relativistic effects. II. Rovibrational analysis for H3+ and D3+

1998 ◽  
Vol 108 (7) ◽  
pp. 2837-2846 ◽  
Author(s):  
Ralph Jaquet ◽  
Wojciech Cencek ◽  
Werner Kutzelnigg ◽  
Jacek Rychlewski
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Relativistic Effects

Quantum Monte Carlo and genetic algorithm study of the potential energy surface of the H +5 molecule

2008 ◽  
Vol 108 (13) ◽  
pp. 2318-2325 ◽  
Author(s):  
Geraldo M. e Silva ◽  
Ricardo Gargano ◽  
Washington B. da Silva ◽  
Luiz F. Roncaratti ◽  
Paulo H. Acioli
Keyword(s):  
Genetic Algorithm ◽  
Monte Carlo ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Monte Carlo ◽  
Energy Surface
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