Relativistic Quantum Chemistry


?? We have long been advocating to the world about the importance of the relativistic effect in chemical phenomenon involving the heavy elements. Relativity is indispensable to modern quantum chemistry. Including both the electron-correlation effect and relativistic effect by using the Dirac equation as the fundamental equation, we are developing relativistic quantum chemistry as an ultimate theory.


  • Relativistic Configuration Interaction and Coupled Cluster Methods Using Four-Component Spinors: Magnetic Shielding Constants of HX and CH3X (X = F, Cl, Br, I) M. Kato, M. Hada, R. Fukuda, H. Nakatsuji, Chem. Phys. Lett., 408, 1150-156 (2005).
  • Dirac-Fock Calculations of the Magnetic Shielding Constants of Protons and Heavy Nuclei in XH2 (X=O, S, Se, and Te): A Comparison with Quasi-Relativistic Calculations, M. Hada, R. Fukuda, and H. Nakatsuji, Chem. Phys. Lett., 321, 452-458 (2000).
  • Dirac-Fock Calculations of Magnetic Shielding Constants: Hydrogen Molecule and Hydrogen Halides, M. Hada, Y. Ishikawa, J. Nakatani, and H. Nakatsuji, Chem. Phys. Lett., 310 (3,4), 342-346 (1999).
  • Relativistic Theory of the Magnetic Shielding Constant: A Dirac-Fock Finite Perturbation Study, Y. Ishikawa, T. Nakajima, M. Hada, and H. Nakatsuji, Chem. Phys. Lett., 283(1,2), 119-124 (1998).