Noble gas–metal chemical bonding: the microwave spectra, structures and hyperfine constants of Ar–AuF and Ar–AuBr

文献信息

发布日期 2000-08-31
DOI 10.1039/B004352O
影响因子 3.676
作者

Corey J. Evans, Daryl S. Rubinoff, Michael C. L. Gerry


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摘要

The rotational spectra of the complexes Ar–AuF and Ar–AuBr have been observed in the frequency range 7–22 GHz using a pulsed-jet cavity Fourier transform microwave spectrometer. Both complexes are linear and rather rigid in the ground vibrational state, with the Ar–Au stretching frequency estimated as ∽200 cm−1. Isotopic data have been used to calculate an r0 structure for Ar–AuBr while for Ar–AuF only an estimation of the r0 geometry could be made. Ab initio calculations at the MP2 level of theory model the geometries and stretching frequencies well and predict an Ar–Au bond energy in Ar–AuF of ∽60 kJ mol−1. The Au nuclear quadrupole coupling constant changes significantly on complex formation, indicating extensive charge arrangement. This in conjunction with the large dissociation energy and ab initio results show that the Ar–Au bonds in these complexes are weakly covalent in nature.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

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.

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