Theoretical Study of Complex Electronic Systems Including d Electron : Fundamental Understanding and Prediction by New Electronic Structure Calculation Method for Large Systems

2014 Fiscal Year Final Research Report

• Project/Area Number: 22000009
• Research Category: Grant-in-Aid for Specially Promoted Research
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering; Chemistry
• Research Institution: Kyoto University
• Principal Investigator: SAKAKI Shigeyoshi 京都大学, 福井謙一記念研究センター, 研究員 (20094013)
• Co-Investigator(Kenkyū-buntansha): NAGASE Shigeru 京都大学, 福井謙一記念研究センター, 研究員 (30134901) ; EHARA Masahiro 大学共同利用機関法人自然科学研究機構, 岡崎共通研究施設, 教授 (80260149) ; NAKAO Yoshihide 九州産業大学, 工学部, 準教授 (40362462)
• Project Period (FY): 2010-04-21 – 2015-03-31
• Keywords: 電子状態理論 / d電子 / 遷移金属化合物 / 高周期典型元素化合物 / 結合性 / 分子物性 / 反応性 / 触媒作用

Outline of Final Research Achievements

The d-electron complex system consisting of transition metal element(s), heavy main-group element(s), organic group(s) and so on is one of the most important research targets in fundamental and applied chemistry. Several computational methods which can be applied to such d-electron complex system have been developed here; for instance, 3D-RISM-SCF and QM/MM methods were developed to incorporate solvation effect and investigate molecular crystal material, respectively, at post-Hartree-Fock level. Using those methods as well as CASPT2, GMC-QDPT, and DFT methods, geometry, bonding nature, molecular property, reactivity, and catalysis of d-electron complex system were successfully investigated and several theoretical predictions were proposed.

Free Research Field

理論化学･計算化学