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.

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 of the Cl(2P) + SiH4 reaction: Global potential energy surface and product pair-correlated distributions. Comparison with experiment.

2021 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
Jose Carlos Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Title Reaction ◽  
Comparison With Experiment ◽  
Explicitly Correlated ◽  
High Level ◽  
First Time ◽  
Product Pair

For the theoretical study of the title reaction, an analytical full-dimensional potential energy surface named PES-2021 was developed for the first time, by fitting high-level explicitly-correlated ab initio data. This...

Theoretical Study of the CH3NO2Unimolecular Decomposition Potential Energy Surface

2002 ◽  
Vol 106 (32) ◽  
pp. 7294-7303 ◽  
Author(s):  
Wen-Fang Hu ◽  
Tian-Jing He ◽  
Dong-Ming Chen ◽  
Fan-Chen Liu
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Decomposition Potential

Theoretical study of the [Si, C, P, O] potential energy surface

2007 ◽  
Vol 105 (17-18) ◽  
pp. 2423-2432 ◽  
Author(s):  
Fei Li ◽  
Zhuo Li ◽  
Guang-Tao Yu ◽  
Xu-Ri Huang ◽  
Chia-Chung Sun
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study
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