CaF2 As a Quasilinear Molecule: The Vibrational—Rotational Energy Levels Predicted by ab initio Quantum Chemistry Approach.

ChemInform ◽  
2004 ◽  
Vol 35 (52) ◽  
Author(s):  
Jacek Koput ◽  
Agnieszka Roszczak
Keyword(s):  
Quantum Chemistry ◽  
Ab Initio ◽  
Energy Levels ◽  
Rotational Energy

The ab initio potential energy surface and vibrational-rotational energy levels of X 2Σ+ MgOH

2002 ◽  
Vol 117 (4) ◽  
pp. 1529-1535 ◽  
Author(s):  
Jacek Koput ◽  
Stuart Carter ◽  
Kirk A. Peterson ◽  
Giannoula Theodorakopoulos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Energy Levels ◽  
Rotational Energy

Thermodynamic Data of Iodine Reactions Calculated by Quantum Chemistry. Training Set of Molecules

2008 ◽  
Vol 73 (10) ◽  
pp. 1340-1356 ◽  
Author(s):  
Katarína Mečiarová ◽  
Laurent Cantrel ◽  
Ivan Černušák
Keyword(s):  
Quantum Chemistry ◽  
Ab Initio ◽  
Thermodynamic Data ◽  
Theoretical Calculations ◽  
Reactor Core ◽  
Fission Products ◽  
Vapour Phase ◽  
Reactor Accident ◽  
Training Set ◽  
Coolant System

This paper focuses on the reactivity of iodine which is the most critical radioactive contaminant with potential short-term radiological consequences to the environment. The radiological risk assessments of 131I volatile fission products rely on studies of the vapour-phase chemical reactions proceeding in the reactor coolant system (RCS), whose function is transferring the energy from the reactor core to a secondary pressurised water line via the steam generator. Iodine is a fission product of major importance in any reactor accident because numerous volatile iodine species exist under reactor containment conditions. In this work, the comparison of the thermodynamic data obtained from the experimental measurements and theoretical calculations (approaching "chemical accuracy") is presented. Ab initio quantum chemistry methods, combined with a standard statistical-thermodynamical treatment and followed by inclusion of small energetic corrections (approximating full configuration interaction and spin-orbit effects) are used to calculate the spectroscopic and thermodynamic properties of molecules containing atoms H, O and I. The set of molecules and reactions serves as a benchmark for future studies. The results for this training set are compared with reference values coming from an established thermodynamic database. The computed results are promising enough to go on performing ab initio calculations in order to predict thermo-kinetic parameters of other reactions involving iodine-containing species.

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