Quantum-chemical study on molecular properties in strong magnetic field of 1000T

2015 Fiscal Year Final Research Report

• Project/Area Number: 26620012
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Tokyo Metropolitan University
• Principal Investigator: Hada Masahiko 首都大学東京, 理工学研究科, 教授 (20228480)
• Co-Investigator(Renkei-kenkyūsha): ABE MINORI 首都大学東京, 大学院理工学研究科, 助教 (60534485)
• Project Period (FY): 2014-04-01 – 2016-03-31
• Keywords: 磁場 / 量子化学 / NMR / 電子スピン密度

Outline of Final Research Achievements

We developed a theory and its software to analyze compounds under strong magnetic field. The quantum-chemical calculations of NMR chemical shifts are main objective in this research. We presented a gauge-independent relativistic quantum-chemical method, and higher-order relativistic magnetic term, and developed basis-functions for molecules in strong magnetic field.
Further, we developed a software to calculated accurately and illustrate the electron spin density of diamagnetic molecules in strong magnetic field, incorporated with the generalized unrestricted Hartree-Fock method.

Free Research Field

量子化学