Article
Chemistry, Physical
Jake A. A. Tan, Rona F. Barbarona, Jer-Lai Kuo
Summary: In this study, the vibrational structure of N2H+Ng (Ng = {He, Ne, Ar, Kr, Xe, and Rn}) was investigated using reduced-dimensional calculations. It was found that the vibrational coupling in N2H+ can be controlled by tagging it with different noble gases, resulting in interesting anharmonic effects such as Fermi resonance and combination bands. The comparison of the vibrational spectra revealed a transition of .H+ from an Eigen-like to a Zundel-like state. Additionally, the binding energies for the elimination of Ng in N2H+Ng were determined.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Jake A. Tan, Jer-Lai Kuo
Summary: Matrix isolation experiments have been used to study the infrared spectra of proton-bound rare gas complexes. However, little attention has been paid to the Fermi resonance interaction between the H+ stretch and bend overtone in asymmetric proton-bound rare gas dimers. This study investigates this interaction in KrH(+)Rg and XeH(+)Rg complexes, providing new assignments for their spectra and calculating binding energies at the CCSD(T)/CBS level.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Jake A. Tan, Soon Teh, Jer-Lai Kuo
Summary: The structures, binding energies, and vibrational spectra of the formyl ion and its rare gas tagged counterparts were studied, revealing a linear structure and the increase in binding interaction with different rare gases. Modulation of Fermi resonance interaction was demonstrated by changing the rare gas in the solvation shell for the formyl ion.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Review
Biochemistry & Molecular Biology
Jake A. Tan, Jer-Lai Kuo
Summary: In this study, the structures and spectral features of protonated noble gas clusters were investigated using a first principles approach. It was found that protonated noble gas monomers and dimers have a linear structure, while the trimers can have a T-shaped or linear structure. Additionally, interesting spectral features such as progression bands and Fermi resonance interactions were observed.
Article
Chemistry, Physical
A. J. Barclay, A. R. W. McKellar, N. Moazzen-Ahmadi
Summary: Weakly bound CO2-Rg(2) trimers were studied using high-resolution infrared spectroscopy, and their vibrational shifts were compared to those of CO2-Rg dimers. The findings suggest that the trimer shifts are slightly more positive than expected.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Biochemical Research Methods
Hadi Parsa, Ehsan Shakerzadeh, Ernesto Chigo Anota
Summary: This study assessed the theoretical viability of Ngn@C24N24 (Ng = Ne, Ar, Kr, Xe, and Rn; n = 1, 2) complexes using density functional theory, predicting that while thermodynamically unstable, they are protected by the activation energy barrier once formed. The interactions of Ng atoms encapsulated in the C24N24 cage were found to be significant and increased in energy as the Ng atom became heavier, with covalent characteristics observed in the Kr2@C24N24 complex.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Chemistry, Physical
Subrahmanya Prasad Kuntar, Ayan Ghosh, Tapan K. Ghanty
Summary: This study explores a novel class of neutral noble gas-inserted phosphorus trifluoride and pentafluoride molecules. The computational results suggest that these predicted molecules are stable and the chemical bonds in them can be classified as covalent and ionic bonds.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Physics, Atomic, Molecular & Chemical
A. J. Barclay, A. R. W. McKellar, N. Moazzen-Ahmadi
Summary: High resolution spectra of (CO2)(2)-Rg trimers (Rg = Ne, Ar, Kr, and Xe) in the region of the CO2 v(3) fundamental are reported. Experimental structures show that the trimers have similar structures to CO2-Rg dimers and exhibit similar vibrational band shifts.
JOURNAL OF MOLECULAR SPECTROSCOPY
(2022)
Article
Chemistry, Physical
A. J. Barclay, A. R. W. McKellar, N. Moazzen-Ahmadi
Summary: Spectra of rare gas atom clusters containing a single carbon dioxide molecule have been studied using a mid-infrared source. The results provide precise values for the vibrational frequency shift of CO2 induced by the nearby rare gas atoms. The assignments and structures of the clusters are compared with theoretical predictions.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Spectroscopy
Lulu Li, Jianlei Xue, Yong Liu, Bing Yan
Summary: Computations were carried out on the potential energy curves (PECs) of Zn-RG (RG = He, Ne, Ar, Kr, Xe, Rn) molecule using various methods, and spectroscopic constants and transition properties were calculated. The results were compared with experimental and theoretical works, showing reasonable agreement. This study provides valuable insights into the electronic structure and spectroscopy of Zn-RG van der Waals molecules.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Physics, Condensed Matter
Joseph Gal, Lonia Friedlander
Summary: This study presents alternative bulk moduli for He, Ne, Ar, Xe, and Kr, based on a specific criterion and constraints. It also discusses the crystallographic phase transitions and melting curves of these rare gases, with a focus on the anomalous behavior of the melting curve of Helium-4. The correct determination of bulk moduli is crucial for understanding the flattening of melting curves in the hcp region.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Regis T. Santiago, Roberto L. A. Haiduke
Summary: The study evaluated the relativistic effects on energetic quantities of the HNgF -> HF + Ng (Ng = Ar, Kr, Xe, and Rn) reactions, finding that scalar relativistic corrections and spin-orbit coupling almost completely cancel out when reacting with the heaviest noble gas, radon. The contribution signs of energy variation during the reaction are reversed, impacting the rate constant values.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
R. Glorieux, A. J. Barclay, C. Lauzin, A. R. W. McKellar, N. Moazzen-Ahmadi
Summary: The spectra of rare gas (Rg) - D2O dimers (Rg = Ar, Kr, Xe) were studied using infrared spectroscopy. Three bands were observed and their perturbations and structures were analyzed.
Article
Chemistry, Physical
Ulrich K. Deiters, Richard J. Sadus
Summary: This study reports a novel molecular simulation method for accurately determining solid-liquid equilibria at different pressures. The results show that this new method yields more accurate predictions compared to existing methods, highlighting its importance in understanding interatomic interactions responsible for solid-liquid equilibria.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Geochemistry & Geophysics
Kai Wang, Xiancai Lu, Xiandong Liu, Mengzi Zhou, Kun Yin
Summary: This study investigates the partition coefficients of noble gases between liquid iron and molten silicates, and suggests that Earth's core may have preserved significant amounts of noble gases. The partition coefficients are mainly influenced by temperature, with an increase at higher temperatures. The results provide insights into the formation and evolution of the Earth's core.
GEOCHIMICA ET COSMOCHIMICA ACTA
(2022)
