scholarly journals iSPECTRON : A simulation interface for linear and nonlinear spectra with ab‐initio quantum chemistry software

2021 ◽  
Vol 42 (9) ◽  
pp. 644-659 ◽  
Author(s):  
Francesco Segatta ◽  
Artur Nenov ◽  
Daniel R. Nascimento ◽  
Niranjan Govind ◽  
Shaul Mukamel ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Ab Initio ◽  
Linear And Nonlinear

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.

Vibrational branching ratios and radiative lifetimes in the laser cooling of AlBr

2017 ◽  
Vol 19 (7) ◽  
pp. 5519-5524 ◽  
Author(s):  
Yufeng Gao ◽  
Mingjie Wan
Keyword(s):  
Quantum Chemistry ◽  
Ab Initio ◽  
Laser Cooling ◽  
Branching Ratios ◽  
Radiative Lifetimes

The feasibility of laser cooling of the AlBr molecule is investigated usingab initioquantum chemistry.

Ab initio quantum chemistry: A source of ideas for lattice gauge theorists

1990 ◽  
Vol 17 ◽  
pp. 82-92 ◽  
Author(s):  
Kenneth G. Wilson
Keyword(s):  
Quantum Chemistry ◽  
Ab Initio ◽  
Lattice Gauge

Theoretical investigation on spin-forbidden cooling transitions of gallium hydride

2017 ◽  
Vol 19 (36) ◽  
pp. 24647-24655 ◽  
Author(s):  
Yun-Guang Zhang ◽  
Hua Zhang ◽  
Hai-Yang Song ◽  
You Yu ◽  
Ming-Jie Wan
Keyword(s):  
Quantum Chemistry ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Laser Cooling ◽  
Gallium Hydride

The feasibility of laser cooling of gallium hydride is investigated using ab initio quantum chemistry.

ChemInform Abstract: Ab initio Study of the Structural, Linear and Nonlinear Optical Properties of CdAl2Se4Defect-Chalcopyrite.

ChemInform ◽  
2010 ◽  
Vol 41 (15) ◽  
Author(s):  
T. Ouahrani ◽  
Ali H. Reshak ◽  
R. Khenata ◽  
B. Amrani ◽  
M. Mebrouki ◽  
...  
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Ab Initio Study ◽  
Linear And Nonlinear

scholarly journals Ab initio calculations of the linear and nonlinear susceptibilities of N2 , O2 , and air in midinfrared laser pulses

2018 ◽  
Vol 97 (6) ◽  
Author(s):  
Jeffrey M. Brown ◽  
Arnaud Couairon ◽  
Mette B. Gaarde
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Laser Pulses ◽  
Linear And Nonlinear

Quantitative Studies on the Structure of Molten Binary Potassium Molybdates by in Situ Raman Spectroscopy and Quantum Chemistry ab Initio Calculations

2018 ◽  
Vol 90 (15) ◽  
pp. 9085-9092 ◽  
Author(s):  
Min Wang ◽  
Patrick Simon ◽  
Liming Lu ◽  
Alexander A. Sobol ◽  
Jian Wang ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Quantum Chemistry ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
In Situ Raman Spectroscopy ◽  
In Situ Raman ◽  
Quantitative Studies
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