A Theoretical Study of Catalytic Reaction on Metal Clusters by Hybrid QM/QM Methods

2016 Fiscal Year Final Research Report

• Project/Area Number: 26810007
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Kobe University
• Principal Investigator: OHNISHI Yu-ya 神戸大学, システム情報学研究科, 助教 (10646178)
• Project Period (FY): 2014-04-01 – 2017-03-31
• Keywords: 計算化学 / 電子状態理論 / 大規模並列

Outline of Final Research Achievements

In order to study catalytic reactions on metal clusters, we have developed a computationally less demanding and highly accurate method to estimate the reactivity and properties of such materials. Especially, we have invented the method to accurately calculate ionization energies, which is significantly important in estimating the reactivity and properties and experimentally observable. Conventionally, it has been believed that the second-order Green’s function method is qualitatively accurate but quantitatively insufficient. However, we showed that the method can derive considerably accurate ionization energy when the complete basis set limit is considered. According to this observation, we have developed the explicitly correlated second-order Green’s function method, which gives quantitatively correct ionization energy with smaller basis set.

Free Research Field

理論化学