High-Level Ab Initio Computations of the Absorption Spectra of Organic Iridium Complexes

2015 ◽  
Vol 119 (6) ◽  
pp. 1023-1036 ◽  
Author(s):  
Felix Plasser ◽  
Andreas Dreuw
Keyword(s):  
Ab Initio ◽  
Absorption Spectra ◽  
Iridium Complexes ◽  
Ab Initio Computations ◽  
High Level

High-level ab initio computations of structures and relative energies of two isomers of the CO2 trimer

1999 ◽  
Vol 111 (9) ◽  
pp. 3846-3854 ◽  
Author(s):  
Seiji Tsuzuki ◽  
Wim Klopper ◽  
Hans P. Lüthi
Keyword(s):  
Ab Initio ◽  
Ab Initio Computations ◽  
High Level

UV absorption of Criegee intermediates: quantitative cross sections from high-level ab initio theory

2018 ◽  
Vol 20 (9) ◽  
pp. 6421-6430 ◽  
Author(s):  
Š. Sršeň ◽  
D. Hollas ◽  
P. Slavíček
Keyword(s):  
Ab Initio ◽  
Absorption Spectra ◽  
Cross Sections ◽  
Uv Absorption ◽  
Combustion Chemistry ◽  
Uv Absorption Spectra ◽  
Criegee Intermediates ◽  
Ab Initio Theory ◽  
High Level

Criegee Intermediates (CIs) are important intermediates in atmospheric and combustion chemistry. We quantitatively model their UV absorption spectra using ab initio techniques.

Configurational Assignment and Conformational Study of Methylglyoxal Bisdimethylhydrazones Derived from the 2-Ethoxypropenal Precursor

2006 ◽  
Vol 59 (3) ◽  
pp. 211 ◽  
Author(s):  
Leonid B. Krivdin ◽  
Lyudmila I. Larina ◽  
Kirill A. Chernyshev ◽  
Natalia A. Keiko
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Measurements ◽  
Conformational Study ◽  
Lone Pairs ◽  
Configurational Assignment ◽  
Out Of Plane ◽  
High Level

A configurational assignment of the isomeric methylglyoxal bisdimethylhydrazones derived from the 2-ethoxypropenal precursor has been performed based on experimental measurements and high-level ab initio calculations of 1J(C,C) and 1J(C,H) couplings. The results reveal the marked stereochemical dependence upon the orientation of the lone pairs of both nitrogen atoms in different isomers. Methylglyoxal bisdimethylhydrazone is shown to exist in a mixture of the EE and ZE isomers (ca. 75:25), both of which adopt predominant s-trans conformations with minor (up to 8°) out-of-plane deviations.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

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