Experiment and theory at the convergence limit: accurate equilibrium structure of picolinic acid by gas-phase electron diffraction and coupled-cluster computations

2018 ◽  
Vol 20 (15) ◽  
pp. 9787-9795 ◽  
Author(s):  
Natalja Vogt ◽  
Ilya I. Marochkin ◽  
Anatolii N. Rykov
Keyword(s):  
Hydrogen Bond ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Picolinic Acid ◽  
Equilibrium Structure ◽  
High Accuracy ◽  
Coupled Cluster ◽  
Structural Effects ◽  
Intramolecular Hydrogen ◽  
Gas Phase Electron Diffraction

High accuracy of structure determination allows observation of fine structural effects, for example, due to formation of the intramolecular hydrogen bond.

Combined gas-phase electron diffraction and coupled cluster determination of the molecular structure of 3,4-dinitrofurazan - a propellant ingredient

2021 ◽  
pp. 131669
Author(s):  
Alexander V. Belyakov ◽  
Vitalii A. Losev ◽  
Anatolii N. Rykov ◽  
Igor F. Shishkov ◽  
Vladimir V. Kuznetsov ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Coupled Cluster ◽  
Gas Phase Electron Diffraction

Semi-experimental equilibrium structure of pyrazinamide from gas-phase electron diffraction. How much experimental is it?

2017 ◽  
Vol 1132 ◽  
pp. 20-27 ◽  
Author(s):  
Denis S. Tikhonov ◽  
Yury V. Vishnevskiy ◽  
Anatolii N. Rykov ◽  
Olga E. Grikina ◽  
Leonid S. Khaikin
Keyword(s):  
Electron Diffraction ◽  
Gas Phase ◽  
Equilibrium Structure ◽  
Gas Phase Electron Diffraction
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