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)
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
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
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
Chemistry, Physical
Alexander R. Davies, Jessica T. L. Haynes, Timothy G. Wright
Summary: N-methylpyrrole-RG (RG = Ar, Kr) complexes were investigated using REMPI and ZEKE spectroscopy. The electronic transition to the Si state is allowed by the RG atom, leading to a blue-shifted REMPI spectrum compared to the N-methylpyrrole origin. The nature of the Si state's electronic structure is discussed, and binding energies and ionization energies are obtained for the electronic states.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Lulu Li, Jianlei Xue, Di Liu, Yang Chen, Yichen Wang, Ri Ma, Bing Yan
Summary: By using CCSD(T) and EOM-CCSD methods with pseudopotentials and basis sets, the potential energy curves (PECs) for the ground state and excited states of Cd-RG molecular systems have been obtained. The spectroscopic constants, excitation energies, and transition moments have also been studied. Additionally, vibrational transitions, rotational constants, Franck-Condon factors, and oscillator strengths of Cd-RG have been acquired.
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
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.
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
Di Liu, Xinyu Li, Lulu Li, Bing Yan
Summary: In this study, the spectroscopic properties and potential energy curves of alkali metal - rare gas van der Waals molecules have been investigated using the RCCSD(T) method. The core-valence correlation effect is found to be crucial for molecules with heavy rare gas atoms. The calculated results show good agreement with experimental and theoretical data.
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
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
Di Hao Tan, Si Yuan Xian, An Yong Li
Summary: In this study, the geometric structure and chemical bonding nature of noble gas inserted compounds F-Rg-BR2 were investigated using ab initio and DFT calculations. The results showed that these compounds exhibit stability due to the covalent Rg-B bond and ionic interaction.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2022)