scholarly journals Origin of Three Fold Torsional Potential in Methylated 2-Hydroxypyridine

2019 ◽  
Author(s):  
Ankit Kumar Srivastava
Keyword(s):  
Torsional Potential

The vibrationally adiabatic torsional potential energy surface of trans-stilbene

2007 ◽  
Vol 440 (1-3) ◽  
pp. 7-11 ◽  
Author(s):  
Praveen D. Chowdary ◽  
Todd J. Martinez ◽  
Martin Gruebele
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Torsional Potential ◽  
Trans Stilbene

Acetonen-radical cation internal rotation spectrum: The torsional potential surface

2000 ◽  
Vol 112 (6) ◽  
pp. 2762-2768 ◽  
Author(s):  
Dana A. Shea ◽  
Lionel Goodman ◽  
Michael G. White
Keyword(s):  
Internal Rotation ◽  
Radical Cation ◽  
Potential Surface ◽  
Torsional Potential ◽  
Rotation Spectrum

A theoretical evaluation of the vinyl torsional potential in protoporphyrins

1988 ◽  
Vol 88 (12) ◽  
pp. 7588-7598 ◽  
Author(s):  
Leonore A. Findsen ◽  
David F. Bocian ◽  
Robert R. Birge
Keyword(s):  
Theoretical Evaluation ◽  
Torsional Potential

scholarly journals Simple and Efficient Truncation of Virtual Spaces in Embedded Wave Functions via Concentric Localization

2019 ◽  
Author(s):  
Daniel Claudino ◽  
Nicholas Mayhall
Keyword(s):  
Density Functional ◽  
Correlation Energy ◽  
Accuracy Assessment ◽  
Computational Cost ◽  
Virtual Space ◽  
Functional Theory ◽  
Energy Diagram ◽  
Torsional Potential ◽  
Starting Point ◽  
Retinal Chromophore

<p>We present a strategy to generate “concentrically local orbitals” for the purpose of decreasing the computational cost of wave function-in-density functional theory (WF-in-DFT) embedding. The concentric localization is performed for the virtual orbitals by first projecting the virtual space onto atomic orbitals centered on the embedded atoms. Using a one-particle operator, these projected orbitals are then used as starting point to iteratively span the virtual space, recursively creating virtual orbital “shells” with consecutively decreasing correlation energy recovery at each iteration. This process can be repeated to convergence, allowing for tunable accuracy. Assessment of the proposed scheme is performed by application to the potential energy diagram of the Menshutkin reaction of chloromethane and ammonia inside a segment of a carbon nanotube and the torsional potential of a simplified version of the retinal chromophore.</p>

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