scholarly journals High-level ab initio quartic force fields and spectroscopic characterization of C2N−

2021 ◽  
Author(s):  
Carlos M. Rocha ◽  
H V J Linnartz
Keyword(s):  
Ab Initio ◽  
Force Fields ◽  
Electron Attachment ◽  
Spectroscopic Characterization ◽  
Carbon Chain ◽  
Molecular Anions ◽  
High Level

While it is now well established that large carbon chain species and radiative electron attachment (REA) are key ingredients triggering interstellar anion chemistry, the role played by smaller molecular anions,...

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 spectroscopic characterization of the HNNO and ONHN radicals

2011 ◽  
Vol 134 (8) ◽  
pp. 084308 ◽  
Author(s):  
Kirk A. Peterson ◽  
Joseph S. Francisco
Keyword(s):  
Ab Initio ◽  
Spectroscopic Characterization

scholarly journals Electronic structure of the para-dinitrobenzene radical anion: a combined 2D photoelectron imaging and computational study

2018 ◽  
Vol 20 (37) ◽  
pp. 24019-24026 ◽  
Author(s):  
Cate S. Anstöter ◽  
Thomas E. Gartmann ◽  
Laurence H. Stanley ◽  
Anastasia V. Bochenkova ◽  
Jan R. R. Verlet
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Radical Anion ◽  
Computational Study ◽  
Electron Attachment ◽  
Dissociative Electron Attachment ◽  
Photoelectron Imaging ◽  
High Level

2D photoelectron spectroscopy combined with high-level ab initio calculations provides insights into the dissociative electron attachment of para-dinitrobenzene.

Crystal Structure of and ab initio Calculations on [(C6H5)(CH3)CH-NH]- P(O)(p-OC6H4CH3)2, Syntheses and Spectroscopic Characterization of N-Benzyl Phosphoramidic Acid (4-Methylphenyl)ester Derivatives

2005 ◽  
Vol 60 (1) ◽  
pp. 67-74 ◽  
Author(s):  
Khodayar Gholivand ◽  
Zahra Shariatinia ◽  
Mehrdad Pourayoubi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Characterization ◽  
Crystalline Lattice ◽  
Independent Molecule ◽  
Nmr Data ◽  
Independent Molecules

Some new N-benzyl phosphoramidic acid (4-methylphenyl)ester derivatives were synthesized and characterized by 1H, 13C, 31P NMR and IR spectroscopy and elemental analysis. The structure of [(C6H5)(CH3)CH-NH]P(O)(p-OC6H4CH3)2 (2) was investigated. This compound exists in polymeric zigzag chains in the crystalline lattice produced by hydrogen bonding built from two alternating independent molecules. NMR data indicate two diastereotopic p-cresol groups as confirmed by Xray crystallography. Ab initio calculations were performed on the geometry of compound 2 at the UHF/6-311G** and B3LYP/6-311G** levels. The optimized structure of each independent molecule contains two different p-cresol groups, in agreement with the experimental results.

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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