Interaction potential energy surface between superatoms

2020 ◽  
Vol 56 (93) ◽  
pp. 14681-14684
Author(s):  
Qingyue Zhang ◽  
Yang Gao ◽  
Rui Wang ◽  
Yu Zhu ◽  
Weiyu Xie ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Interaction Potential ◽  
Energy Surface ◽  
Interaction Potential Energy

Potential energy surface of superatoms associated with distance and angle.

Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivatives

RSC Advances ◽  
2014 ◽  
Vol 4 (94) ◽  
pp. 51942-51949 ◽  
Author(s):  
Haitao Wang ◽  
Fu-Quan Bai ◽  
Xiaoshi Jia ◽  
Di Cao ◽  
Ravva Mahesh Kumar ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Interaction Potential ◽  
Energy Surface ◽  
Theoretical Study ◽  
Crystal Packing ◽  
Energy Minimum ◽  
Intermolecular Interaction Potential ◽  
Oxadiazole Derivatives ◽  
Interaction Potential Energy

One of the energy-minimum structures predicted by the intermolecular interaction potential energy surface computed using the M062x/6-31G** method closely resembled the crystal packing.

scholarly journals A new (multi-reference configuration interaction) potential energy surface for H 2 CO and preliminary studies of roaming

2017 ◽  
Vol 375 (2092) ◽  
pp. 20160194 ◽  
Author(s):  
Xiaohong Wang ◽  
Paul L. Houston ◽  
Joel M. Bowman
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Global Minimum ◽  
Energy Surface ◽  
Vibrational Excitation ◽  
Classical Trajectory ◽  
Statistical Dynamics ◽  
Trajectory Calculations ◽  
Switching Functions ◽  
Interaction Potential Energy

We report a new global potential energy surface (PES) for H 2 CO, based on precise fitting of roughly 67 000 MRCI/cc-pVTZ energies. This PES describes the global minimum, the cis - and trans -HCOH isomers, and barriers relevant to isomerization, formation of the molecular (H 2 +CO) and radical (H+HCO) products, and the loose so-called roaming transition-state saddle point. The key features of the PES are reviewed and compared with a previous PES, denoted by PES04, based on five local fits that are ‘stitched’ together by switching functions (Zhang et al. 2004 J. Phys. Chem. A 108 , 8980–8986 ( doi:10.1021/jp048339l )). Preliminary quasi-classical trajectory calculations are performed at the total energy of 36 233 cm −1 (103 kcal mol −1 ), relative to the H 2 CO global minimum, using the new PES, with a particular focus on roaming dynamics. When compared with the results from PES04, the new PES findings show similar rotational distributions, somewhat more roaming and substantially higher H 2 vibrational excitation. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’.

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