Noble Gas Compounds and Chemistry II
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 30 April 2024 | Viewed by 6340
Special Issue Editors
Interests: noble-gas chemistry; gas-phase ion chemistry; computational chemistry; methods of bonding analysis; interstellar chemistry
Special Issues, Collections and Topics in MDPI journals
Interests: atmospheric chemistry; combustion chemistry; noble-gas chemistry; gas-phase reaction dynamics; kinetic isotope effects; tunneling effects; molecular modeling; quantum chemical calculation
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The general inertness of noble gases could suggest a limited variety of compounds and bonding motifs, but this could not be further from the truth. The “inert” elements are, in fact, capable of forming chemical bonds of quite a different character, ranging from the weakest van der Waals contacts to strong covalent bonds, a variety which is probably unique in the periodic system. Thus, working under appropriate conditions, even the most unreactive helium, neon, and argon can be fixed into truly combined species. Furthermore, all noble gases, despite being resistant to forming true covalent or ionic bonds, are quite sensitive to polarization by the binding partners and form non-covalent species ranging from pure (or nearly pure) dispersive complexes to systems featuring appreciable contributions of induction and charge transfer. Thus, the study of noble gas compounds offers an exciting opportunity to explore the entire spectrum of the chemical bond. Furthermore, the chemical bonding strength of noble-gas atoms is extremely sensitive to the identities of the bonding partner, the overall electric charges, and spin multiplicities. Consequently, the study of noble-gas chemistry would provide us with a deeper understanding of the nature of chemical interactions, electronic structures, and chemical reactions. Thus, the aim of this issue is to offer illustrative examples of the results achievable through experimental and theoretical techniques.
Prof. Dr. Felice Grandinetti
Prof. Dr. Wei-Ping Hu
Guest Editors
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Keywords
- noble gases
- bonding analysis
- chemical bond
- non-covalent interactions
- noble-gas chemistry
- stability of noble-gas-containing molecules
- reactions of noble-gas-containing molecules
Related Special Issue
- Noble Gas Compounds and Chemistry in Molecules (7 articles)
Planned Papers
The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.
Title: Rovibrational spectroscopy of astrochemical complex of noble gases
Authors: José Roberto dos Santos Politi
Affiliation: Universidade de Brasília, Brasilia, Brazil
Abstract: This study focused on the accurate determination of rovibrational spectroscopic properties for van der Waals systems relevant in astrochemical and spectroscopic fields: NH3...He (12 electrons), NH3...Ne (20 electrons), NH3...Ar (28 electrons), CH4...He (12 electrons) and CH4...Ne (20 electrons). The methodology is based on generating potential energy curves (PECs) via CCSD(T) (all-electron) with counterpoise correction (CP) for basis set superposition error (BSSE) and extrapolation to the complete basis set (CBS) limit, using Dunning basis sets: aug-cc-pVXZ, with X=D, T, Q, and 5. Two potential functions, extended-Rydberg and Improved Lennard-Jones (ILJ), were employed for PEC fittings. Through Dunham and Discrete Variable Representation (DVR) methodologies, we determined the following rovibrational spectroscopic properties: spectroscopic constants, vibrational levels, and vibrational transitions. Furthermore, it was possible to obtain the decomposition lifetime of the studied complexes. Additionally, a comparison was made between the total energy obtained with CCSD(T), with and without CP correction, and the total energy obtained with another reference method without corrections: Diffusion quantum Monte Carlo (DMC). No calculations for these systems using the all-electron approach (CCSD(T)) were found in the literature. The results concerning spectroscopic properties (especially spectroscopic constants) were also not found in the literature, representing, at first glance, unprecedented results for the complexes under consideration.