The nature of intermolecular interactions in pyridinium–anion–β-hexachlorocyclohexane molecular crystals

2017 ◽  
Vol 19 (31) ◽  
pp. 20691-20698 ◽  
Author(s):  
I. G. Grosu ◽  
M. I. Rednic ◽  
M. Miclăuş ◽  
I. Grosu ◽  
A. Bende
Keyword(s):  
Quantum Chemistry ◽  
Ab Initio ◽  
Intermolecular Interactions ◽  
Molecular Crystal ◽  
Molecular Crystals ◽  
Pyridinium Cations ◽  
High Level

The nature of intermolecular interactions in different molecular crystal configurations formed by pyridinium cations, chloride or bromide anions as well as β-hexachlorocyclohexane (β-HCH) molecules has been investigated using high level ab initio quantum chemistry methods.

High-Level Ab Initio Calculations of Intermolecular Interactions: Heavy Main-Group Element π-Interactions

2018 ◽  
Vol 24 (40) ◽  
pp. 10238-10245 ◽  
Author(s):  
Małgorzata Krasowska ◽  
Wolfgang B. Schneider ◽  
Michael Mehring ◽  
Alexander A. Auer
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Interactions ◽  
Main Group ◽  
Group Element ◽  
Π Interactions ◽  
Main Group Element ◽  
High Level

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.

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 Intermolecular interactions in optical cavities: An ab initio QED study

2021 ◽  
Vol 154 (9) ◽  
pp. 094113
Author(s):  
Tor S. Haugland ◽  
Christian Schäfer ◽  
Enrico Ronca ◽  
Angel Rubio ◽  
Henrik Koch
Keyword(s):  
Ab Initio ◽  
Intermolecular Interactions ◽  
Optical Cavities

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.

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