On the Ionization Energy of HfO

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• 作者：Hermann Stoll ; Kirk A. Peterson ; Jeremy M. Merritt ; Michael C. Heaven
• 刊名：Journal of Physical Chemistry A
• 出版年：2009
• 出版时间：November 12, 2009
• 年：2009
• 卷：113
• 期：45
• 页码：12353-12355
• 全文大小：57K
• 年卷期：v.113,no.45(November 12, 2009)
• ISSN：1520-5215

文摘

Using a newly developed relativistic pseudopotential and a series of correlation consistent basis sets for Hf, the ionization energy of HfO and the spectroscopic properties of the HfO⁺ cation have been determined in coupled cluster calculations. After accounting for basis set incompleteness, outer-core correlation, the pseudopotential approximation, and higher order electron correlation effects, excellent agreement with recent experimental measurements is obtained.