45-Sc的核四极矩：再确认和扩展到双原子ScN

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-09-19 DOI:10.1039/D5CP01943E

Jean-Pierre Dognon and Pekka Pyykkö

引用次数: 0

摘要

使用\ce{ScF}， \ce{ScCl}， \ce{ScBr}和\ce{ScN}作为-223(3)mb的数据集，在全狄拉克CCSD-T水平上重新确定$Q$（\ce{{45}Sc}）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Nuclear electric quadrupole moment of 45Sc: reconfirmation and extension to diatomic ScN

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Nuclear electric quadrupole moment of 45Sc: reconfirmation and extension to diatomic ScN

The nuclear electric quadrupole moment (NEQM) eQ of ⁴⁵Sc is redetermined as −223(3) mb at CCSD-T level using a data set of the diatomic molecules ScF, ScCl, ScBr and ScN.

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： 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.