scholarly journals Computational study of molecular hydrogen in zeolite Na-A. I. Potential energy surfaces and thermodynamic separation factors for ortho and para hydrogen

1999 ◽  
Vol 111 (16) ◽  
pp. 7599-7613 ◽  
Author(s):  
Cherry-Rose Anderson ◽  
David F. Coker ◽  
Juergen Eckert ◽  
Amy L. R. Bug
Keyword(s):  
Potential Energy ◽  
Molecular Hydrogen ◽  
Potential Energy Surfaces ◽  
Computational Study ◽  
Para Hydrogen ◽  
Separation Factors ◽  
Energy Surfaces

scholarly journals Computational study on the mechanisms and kinetics of the CH2BrO2 + ClO reaction in the atmosphere

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24308-24318
Author(s):  
Yunju Zhang ◽  
Yizhen Tang ◽  
Bing He
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Computational Study ◽  
Energy Surfaces ◽  
Kinetics Of

The singlet and triplet potential energy surfaces for the CH2BrO2 + ClO reaction are studied at the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) level.

scholarly journals Computational Study of Inversion-topomerization Pathways in 1,3-Dimethylcyclohexane and 1,4-Dimethylcyclohexane: Ab Initio Conformational Analysis

2020 ◽  
Author(s):  
Huiting Bian ◽  
Yifan Zhang ◽  
Yongjin Wang ◽  
Jun Zhao ◽  
Xiaohui Ruan ◽  
...  
Keyword(s):  
Potential Energy ◽  
Conformational Analysis ◽  
Potential Energy Surfaces ◽  
Computational Study ◽  
Three Dimensional ◽  
Boltzmann Distribution ◽  
Molecular Structures ◽  
Stationary Points ◽  
Energy Surfaces ◽  
Cis And Trans

This work concerns the typical conformational behaviors for di-substituted cyclohexanes that inherently depend on spatial orientations of side chains in flexible cyclic ring. The 1,3-dimethylcyclohexane and 1,4-dimethylcyclohexane in both cis- and trans-configurations were focused here to unravel their conformational inversion-topomerization mechanisms. Full geometry optimizations were performed at B3LYP/6-311++G(d,p) level of theory to explicitly identify all distinguishable molecular structures, and thus explore potential energy surfaces (PES) of the complete interconversion routes for two stereoisomers of 1,3-dimethylcyclohexane and 1,4-dimethylcyclohexane. Additional quantum calculations were carried out by separately applying MP2/6-311++G(d,p), G4, and CCSD(T)/6-311++G(d,p) methods to further refine all PES’ stationary points. With respect to quantum results, the conformational analysis was conducted to gain insight into the determination, thermodynamic stabilities, and relative energies of distinct molecular geometric structures. On base of highly biased conformational equilibria, the temperature-dependent populations of stable local minima for four studied dimethylcyclohexanes were obtained by utilizing Boltzmann distribution within 300-2500 K. Moreover, two unique interconversion processes for them, including inversion and topomerization, were fully investigated, and their potential energy surfaces were illustrated with the rigorous descriptions in two or three-dimensional schemes for clarify.

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