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.

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.

Laser cooling of the OH− molecular anion in a theoretical investigation

2017 ◽  
Vol 19 (40) ◽  
pp. 27360-27367 ◽  
Author(s):  
Ming-jie Wan ◽  
Duo-hui Huang ◽  
You Yu ◽  
Yun-guang Zhang
Keyword(s):  
Ab Initio ◽  
Theoretical Investigation ◽  
Laser Cooling ◽  
Molecular Anion

The schemes for laser cooling of the OH− anion are proposed using an ab initio method.

Laser cooling of BH and GaF: insights from an ab initio study

2015 ◽  
Vol 17 (16) ◽  
pp. 10830-10837 ◽  
Author(s):  
Yu-feng Gao ◽  
Tao Gao
Keyword(s):  
Quantum Chemistry ◽  
Ab Initio ◽  
Laser Cooling ◽  
Ab Initio Study

The feasibility of laser cooling BH and GaF is investigated usingab initioquantum chemistry.

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.

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

Direct Laser Cooling Schemes for the Triatomic SOH and SeOH Molecules Based on Ab Initio Electronic Properties

2020 ◽  
Author(s):  
Li Liu ◽  
Chuan-Lu Yang ◽  
Zhaopeng Sun ◽  
Meishan Wang ◽  
Xiano-Guang Ma
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Electronic Properties ◽  
Laser Cooling ◽  
Promising Method ◽  
Optical Scheme ◽  
Electronic And Optical Properties ◽  
Cold Molecules ◽  
Direct Laser

The direct laser cooling is a very promising method to obtain cold molecules for various applications. However, a molecule with satisfactory electronic and optical properties for the optical scheme is...

Fluorobenzene and p-difluorobenzene microsolvated by methanol: An infrared spectroscopic and ab initio theoretical investigation

2000 ◽  
Vol 112 (4) ◽  
pp. 1844-1858 ◽  
Author(s):  
K. Buchhold ◽  
B. Reimann ◽  
S. Djafari ◽  
H.-D. Barth ◽  
B. Brutschy ◽  
...  
Keyword(s):  
Ab Initio ◽  
Theoretical Investigation ◽  
Infrared Spectroscopic
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