scholarly journals Extrapolating Potential Energy Surfaces by Scaling Electron Correlation: Isomerization of Bicyclobutane to Butadiene

2008 ◽  
Author(s):  
Jesse J. Lutz ◽  
Piotr Piecuch ◽  
Pawel Danielewicz ◽  
Piotr Piecuch ◽  
Vladimir Zelevinsky
Keyword(s):  
Potential Energy ◽  
Electron Correlation ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

scholarly journals Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces

2020 ◽  
Vol 120 (13) ◽  
pp. 5878-5909 ◽  
Author(s):  
Jae Woo Park ◽  
Rachael Al-Saadon ◽  
Matthew K. MacLeod ◽  
Toru Shiozaki ◽  
Bess Vlaisavljevich
Keyword(s):  
Potential Energy ◽  
Electron Correlation ◽  
Potential Energy Surfaces ◽  
Correlation Methods ◽  
Energy Surfaces

A comparative study of the energetics, structures, and mechanisms of the HCN ↔ HNC and LiCN ↔ LiNC isomerizations

1996 ◽  
Vol 74 (6) ◽  
pp. 1072-1077 ◽  
Author(s):  
V. Sreedhara Rao ◽  
Amrendra Vijay ◽  
A.K. Chandra
Keyword(s):  
Potential Energy ◽  
Electron Correlation ◽  
Potential Energy Surfaces ◽  
Basis Sets ◽  
Ab Initio Theory ◽  
Molecular Bond ◽  
Bond Rearrangement ◽  
Energy Surfaces ◽  
Isomerization Processes ◽  
Rearrangement Processes

The potential energy surfaces of the HCN ↔ HNC and LiCN ↔ LiNC isomerization processes were determined by ab initio theory using fully optimized triple-zeta double polarization types of basis sets. Both the MP2 corrections and the QCISD level of calculations were performed to correct for the electron correlation. Results show that electron correlation has a considerable influence on the energetics and structures. Analysis of the intramolecular bond rearrangement processes reveals that, in both cases, H (or Li+) migrates in an almost elliptic path in the plane of the molecule. In HCN ↔ HNC, the migrating hydrogen interacts with the in-plane π,π* orbitals of CN, leading to a decrease in the C—N bond order. In LiCN ↔ LiNC, Li+ does not interact with the corresponding π,π* orbitals of CN. Key words: potential energy surfaces, intra-molecular bond rearrangement, bond orders, elliptic path, migration of Li+.

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