Prediction and characterization of a new kind of alkali–superhalogen species with considerable stability: MBeX3 (M = Li, Na; X = F, Cl, Br)

文献信息

发布日期 2007-09-13
DOI 10.1039/B710536C
影响因子 3.676
作者

Song-Hua Cui, Ying Li, Fang-Fang Wang, Di Wu, Zhi-Ru Li


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摘要

The geometries of the MBeX3 (M = Li, Na; X = F, Cl, Br) series with all real frequencies are reported using the B3LYP and MP2 methods with the 6-311+G(d) basis set. The natural bond orbital (NBO) and atom in molecule (AIM) analyses indicate the ionic character of the M–X bonds connecting the alkali atom M and the superhalogen BeX3. The introduction of a counterion M+ only slightly affects the geometry of BeX3−, but produces a more stable species. The bond energies (Eb) and vertical ionization potentials (VIP) of the MBeX3 species are obtained at the CCSD(T)/6-311+G(3df) level. These alkali–superhalogen species exhibit large Eb (130.4–222.3 kcal mol−1) and VIP values (9.46–14.05 eV) to show considerable stabilities. In addition, both Ebs and VIPs of MBeX3 are found to be closely related to the electronegativity of the X ligands and partial atomic charges.

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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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