Ab Initio Study of the .beta.-Lactam Ring in 2-Azetidinone and 3-Methyl-2-Azetidinone. Characterization of the Ring Fundamental Vibrations

1995 ◽  
Vol 99 (4) ◽  
pp. 1124-1133 ◽  
Author(s):  
M. Alcolea Palafox ◽  
J. L. Nunez ◽  
M. Gil
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Beta Lactam ◽  
Lactam Ring

scholarly journals Spectroscopic characterization of the complex of vinyl radical and carbon dioxide: Matrix isolation and ab initio study

2017 ◽  
Vol 147 (18) ◽  
pp. 184301 ◽  
Author(s):  
Sergey V. Ryazantsev ◽  
Daniil A. Tyurin ◽  
Vladimir I. Feldman ◽  
Leonid Khriachtchev
Keyword(s):  
Carbon Dioxide ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Spectroscopic Characterization ◽  
Ab Initio Study ◽  
Vinyl Radical

Ab initio study on the characterization of N2O4 isomers

1998 ◽  
Vol 432 (1) ◽  
pp. 55-62 ◽  
Author(s):  
Xuefeng Wang ◽  
Qi-Zong Qin ◽  
Kangnian Fan
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Ab initio study of the O4H+ novel species: spectroscopic fingerprints to aid its observation

2015 ◽  
Vol 17 (24) ◽  
pp. 16023-16032 ◽  
Author(s):  
F. George D. Xavier ◽  
Rámon Hernández-Lamoneda
Keyword(s):  
Ab Initio ◽  
Novel Species ◽  
Spectroscopic Properties ◽  
The Novel ◽  
Ab Initio Study

A detailed ab initio characterization of the structural, energetic and spectroscopic properties of the novel O4H+ species is presented.

scholarly journals A benchmark ab initio study of the complex potential energy surfaces of the OH− + CH3CH2Y [Y = F, Cl, Br, I] reactions

2021 ◽  
Author(s):  
Domonkos Attila Tasi ◽  
Csenge Tokaji ◽  
Gabor Czako
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Complex Potential ◽  
Potential Energy Surfaces ◽  
Ab Initio Study ◽  
Explicitly Correlated ◽  
High Level ◽  
Energy Surfaces

We provide the first benchmark characterization of the OH− + CH3CH2Y [Y = F, Cl, Br, I] reactions utilizing the high-level explicitly-correlated CCSD(T)-F12b method with the aug-cc-pVnZ [n = 2(D),...

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