Electronic energy partitioning in the reactions of Mg*(3P) and Ca*(3P,1D) with SF6, TeF6, and WF6

1988 ◽  
Vol 92 (14) ◽  
pp. 4191-4196 ◽  
Author(s):  
Andrzej Kowalski ◽  
Michael Menzinger
Keyword(s):  
Electronic Energy ◽  
Energy Partitioning

Electronic Energy Partitioning in the Reactions of Metastable Mg*(3PJ) Atoms with F2, Cl2, Br2, I2, ICl, IBr

2000 ◽  
Vol 55 (3-4) ◽  
pp. 433-440
Author(s):  
P. Kierzkowski ◽  
B. Pranszke ◽  
A. Kowalski ◽  
M. Menzinger
Keyword(s):  
Information Theory ◽  
Cross Sections ◽  
Electronic Energy ◽  
Energy Partitioning ◽  
Entrance Channel ◽  
Quantum Yields ◽  
Total Attenuation

Abstract Chemiluminescent reactions of metastable Mg*(3PJ) atoms with F2 , Cl2 , Br2 , I2 , IC1, IBr molecules were studied in a beam-gas experiment. For all homonuclear targets the MgX(A 2Π -X 2Σ+) emission was observed, but for IC1 and IBr reactants the Mgl(A-X) emission was absent and only MgCl(A-X) or MgBr(A-X) spectra were found. In addition, for the I2 , IBr, IC1, Br2 reactions, broad pseudocontinua extend from above 400 nm into the infrared. These pseudocontinua are ten-tatively attributed to the Mgl, MgBr (B' 2Σ+ -X2Σ+) transition. The total attenuation cross sections, chemiluminescence cross sections and quantum yields were measured. The quantum yields are all below 5%. The results are analyzed using information theory. The low yields for the Mg* + F2 system are explained by a barrier in the entrance channel. For other reactions the low yields are most probably caused by predissociation of the MgX*(A 2Π) products

The electronic energy spectrum of zero-gap semiconductors

1976 ◽  
Vol 120 (11) ◽  
pp. 337 ◽  
Author(s):  
B.L. Gel'mont ◽  
V.I. Ivanov-Omskii ◽  
I.M. Tsidil'kovskii
Keyword(s):  
Energy Spectrum ◽  
Electronic Energy ◽  
Electronic Energy Spectrum

Electronic Structure Benchmark Calculations of Inorganic and Biochemical Carboxylation Reactions

2018 ◽  
Author(s):  
Oscar A. Douglas-Gallardo ◽  
David A. Sáez ◽  
Stefan Vogt-Geisse ◽  
Esteban Vöhringer-Martinez
Keyword(s):  
Electronic Structure ◽  
Chemical Reactions ◽  
Density Functional ◽  
Correlation Energy ◽  
Electronic Energy ◽  
Basis Sets ◽  
Electronic Correlation ◽  
Correct Description ◽  
Carbon Dioxide Co2 ◽  
High Level

<div><div><div><p>Carboxylation reactions represent a very special class of chemical reactions that is characterized by the presence of a carbon dioxide (CO2) molecule as reactive species within its global chemical equation. These reactions work as fundamental gear to accomplish the CO2 fixation and thus to build up more complex molecules through different technological and biochemical processes. In this context, a correct description of the CO2 electronic structure turns out to be crucial to study the chemical and electronic properties associated with this kind of reactions. Here, a sys- tematic study of CO2 electronic structure and its contribution to different carboxylation reaction electronic energies has been carried out by means of several high-level ab-initio post-Hartree Fock (post-HF) and Density Functional Theory (DFT) calculations for a set of biochemistry and inorganic systems. We have found that for a correct description of the CO2 electronic correlation energy it is necessary to include post-CCSD(T) contributions (beyond the gold standard). These high-order excitations are required to properly describe the interactions of the four π-electrons as- sociated with the two degenerated π-molecular orbitals of the CO2 molecule. Likewise, our results show that in some reactions it is possible to obtain accurate reaction electronic energy values with computationally less demanding methods when the error in the electronic correlation energy com- pensates between reactants and products. Furthermore, the provided post-HF reference values allowed to validate different DFT exchange-correlation functionals combined with different basis sets for chemical reactions that are relevant in biochemical CO2 fixing enzymes.</p></div></div></div>

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