DFT calculations of HRgX (Rg = rare gas; X = halogen) molecules
Literature Information
Jarosław Panek, Zdzisław Latajka, Jan Lundell
The applicability of DFT calculations is tested on rare-gas-containing molecules. We examine the energetics, harmonic frequencies and electron density distributions for selected triatomic HRgX molecules, where Rg is He, Ne, Ar, Kr, Xe and X is a halogen atom. Our results indicate that the density functional theory is able to reproduce the structures and harmonic frequencies of studied molecules close to the MP2 theory. On the other hand, large discrepancies between DFT and high-level ab initio methods are occasionally found. The atoms-in-molecules method is used to analyse the electronic structure of the HRgX molecules and to distinguish the stable compounds from unstable ones. Generally it is found that the best performance is observed for the hybrid exchange–correlation functionals, i.e. those incorporating “exact” Hartree–Fock exchange. However, results obtained here indicate that DFT should not be used to predict the existence and properties of HRgX-type molecules on its own, but the results should be verified also with high-level ab initio calculations.
Recommended Journals
Related Literature
Direct ink writing of polyimide aerogels for battery thermal mitigation
Ciera E. Cipriani, Donald A. Dornbusch, Stephanie L. Vivod
DOI: 10.1039/D3LP00200D
Predicting power plant emissions using public data and machine learning
Jiajun Gu, Jeffrey A. Sward, K. Max Zhang
DOI: 10.1039/D3VA00191A
Physicochemical and microbiological effects of geological biomethane storage in deep aquifers: introduction of O2 as a cocontaminant
P. G. Haddad, M. Guignard, J. Mura, P. Sénéchal, M. Larregieu, M.-P. Isaure, P. Moonen, G. Hoareau, A. Petit
DOI: 10.1039/D3VA00086A
Gas-phase errors in computational electrocatalysis: a review
Santiago Builes, Francesc Illas
DOI: 10.1039/D3EY00126A
A simple approach to determining the efficacy of antiperspirants using paper-based colorimetric paper sensors: SweatSENSE
Rachel A. Hand, Spyridon Efstathiou, Alan M. Wemyss, Maria Grypioti, Gavin Kirby, Tammie Barlow, Emmett Cullen Tinley, Jane Ford, Andy Jamieson, Janette Reynolds, Jean Miller, Susan Bates, David M. Haddleton
DOI: 10.1039/D3LP00214D
Probing the structure–property relationships of supported copper oxide nanoclusters for methane activation
Xijun Wang, Kaihang Shi, Anyang Peng, Randall Q. Snurr
DOI: 10.1039/D3EY00234A
Identification and functional characterization of novel plant UDP-glycosyltransferase (LbUGT72B10) for the bioremediation of 3,4-dichloroaniline
Valeria Della Gala, Ditte Hededam Welner
DOI: 10.1039/D3SU00220A
Research progress and perspectives on photocatalysts based on the lead-free double halide perovskite
Do Yeon Heo, Mahider Asmare Tekalgne, Soo Young Kim
DOI: 10.1039/D3EY00229B
You might also like
How should waste containing (6-Bromo-2-naphthyl)oxy](dimethyl)(2-methyl-2-propanyl)silane be handled?
Waste containing (6-Bromo-2-naphthyl)oxy](dimethyl)(2-methyl-2-propanyl)silane (...
How is 7-Fluoro-4-isoquinolinecarboxylic acid (CAS: 1841081-40-0) typically synthesized?
7-Fluoro-4-isoquinolinecarboxylic acid can be synthesized via a multi-step proce...
What are the physical and chemical properties of 2,3,5,6-Tetrabromothieno[3,2-b]thiophene (CAS: 124638-53-5)?
2,3,5,6-Tetrabromothieno[3,2-b]thiophene is a crystalline compound with a high m...
Is 1-[4-(Benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide (CAS: 1542705-92-9) safe?
1-[4-(Benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indol...
What is the market or research trend for imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxylic acid, 3,4-dihydro-3-methyl-4-oxo- (CAS: 113942-30-6)?
The market for imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxylic acid, 3,4-dihydro-3...
What is 3-(Triisopropylsilyl)propiolaldehyde (CAS: 163271-80-5)?
3-(Triisopropylsilyl)propiolaldehyde is a synthetic organic compound with the CA...
What regulatory guidelines apply to 6-Nitro-2H-1,4-benzoxazin-3(4H)-one (CAS: 81721-87-1)?
6-Nitro-2H-1,4-benzoxazin-3(4H)-one (CAS: 81721-87-1) is subject to various regu...
How should waste containing (3-Fluorophenyl)(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)acetic acid (CAS: 885272-91-3) be handled?
Waste containing (3-Fluorophenyl)(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piper...
What are the physical and chemical properties of N,N'-4,4'-Biphenyldiyldiisonicotinamide (CAS: 55119-40-9)?
N,N'-4,4'-Biphenyldiyldiisonicotinamide is a white crystalline solid with a mole...
What industries use 6-Bromo-8-fluoro-2-quinazolinol (CAS: 1036756-15-6)?
6-Bromo-8-fluoro-2-quinazolinol is primarily used in the pharmaceutical industry...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













![2,9-Dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione structure 2,9-Dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione structure](https://static.chemtradehub.com/structs/308/3089-17-6-750b.webp)
