Relativistic quantum-chemical calculations of magnetizabilities of noble gas atoms using the Douglas–Kroll–Hess method

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• 作者：Terutaka Yoshizawa ; Masahiko Hada
• 关键词：Sentinel node ; Flow cytometry ; Colon cancer ; Lymphatic metastases ; Tumour staging
• 刊名：Chemical Physics Letters
• 出版年：2008
• 出版时间：6 June 2008
• 年：2008
• 卷：458
• 期：1-3
• 页码：223-226
• 全文大小：179 K

文摘

Quantum-chemical calculations of the magnetizability of the noble gas atoms (He, Ne, Ar, Kr, and Xe) were carried out using the second-order Douglas–Kroll–Hess (DKH2) Hamiltonian containing the vector potential A. We found that the vector potential A treated by the DKH2 method gives about a 10 % correction in magnetizability of Kr and Xe. Although the basis set dependency is considerably large in the present method, we showed that it can be avoided by using well extended basis sets.