Bulletin of the Korean Chemical Society

  • 제24권6호
  • /
  • Pages.809-811
  • /
  • 2003
  • /
  • 0253-2964(pISSN)
  • /
  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
권호 표지
DOI QR코드

DOI QR Code

Relativistic Molecular Theory

  • Nakajima, Takahito (Department of Applied Chemistry, Graduate School of Engineering, The University of Tokyo)
  • 발행 : 2003.06.20
PDF 다운로드
⟨ 이전 논문 다음 논문 ⟩

초록

This brief review contains surveys of both four-component and two-component relativistic molecular theories. First the four-component relativistic approach is reviewed. Emphasis is placed on efficient computational schemes for the four-component Dirac-Hartree-Fock and Dirac-Kohn-Sham methods. Next, in the twocomponent relativistic framework, two relativistic Hamiltonians, RESC and higher-order Douglas-Kroll (DK), are introduced. An illustrative application is shown for the relativistic study on valence photoelectron spectrum of OsO₄. The developing four-component relativistic and approximate quasi-relativistic methods have been packed in a program suite named REL4D.

키워드

참고문헌

  1. Yanai, T.; Nakajima, T.; Ishikawa, Y.; Hirao, K. J. Chem. Phys.2001, 114, 6526. https://doi.org/10.1063/1.1356012
  2. Yanai, T.; Iikura, H.; Nakajima, T.; Ishikawa, Y.; Hirao, K. J.Chem. Phys. 2001, 115, 8267. https://doi.org/10.1063/1.1412252
  3. Yanai, T.; Nakajima, T.; Ishikawa, Y.; Hirao, K. J. Chem. Phys.2002, 116, 10122. https://doi.org/10.1063/1.1479351
  4. Ishida, K. Int. J. Quantum Chem. 1996, 59, 209 https://doi.org/10.1002/(SICI)1097-461X(1996)59:3<209::AID-QUA4>3.0.CO;2-1
  5. Ishida, K. J. Chem. Phys. 1998, 109, 881 https://doi.org/10.1063/1.476628
  6. Ishida, K. J. Comput. Chem. 1998, 19, 923 https://doi.org/10.1002/(SICI)1096-987X(199806)19:8<923::AID-JCC11>3.0.CO;2-8
  7. Ishida, K. J. Chem. Phys. 1999, 111, 4913. https://doi.org/10.1063/1.479785
  8. Head-Gordon, M.; Pople, J. A. J. Chem. Phys. 1988, 89, 5777. https://doi.org/10.1063/1.455553
  9. Nakajima, T.; Hirao, K. Chem. Phys. Lett. 1999, 302, 383. https://doi.org/10.1016/S0009-2614(99)00150-5
  10. Nakajima, T.; Suzumura, T.; Hirao, K. Chem. Phys. Lett. 1999,304, 271. https://doi.org/10.1016/S0009-2614(99)00304-8
  11. Nakajima, T.; Hirao, K. J. Chem. Phys. 2000, 113, 7786. https://doi.org/10.1063/1.1316037
  12. Nakajima, T.; Hirao, K. Chem. Phys. Lett. 2000, 329, 511. https://doi.org/10.1016/S0009-2614(00)01035-6
  13. Douglas, M.; Kroll, N. M. Ann. Phys. (N.Y.) 1974, 82, 89. https://doi.org/10.1016/0003-4916(74)90333-9
  14. Hess, B. A. Phys. Rev. A 1986, 33, 3742. https://doi.org/10.1103/PhysRevA.33.3742
  15. Tsuchiya, T.; Abe, M.; Nakajima, T.; Hirao, K. J. Chem. Phys.2001, 115, 4463. https://doi.org/10.1063/1.1390515
  16. Nakajima, T.; Hirao, K. J. Chem. Phys. 2002, 116, 8270. https://doi.org/10.1063/1.1470496
  17. Motegi, K.; Nakajima, T.; Hirao, K.; Seijo, L. J. Chem. Phys.2001, 114, 6000. https://doi.org/10.1063/1.1356735
  18. Paulovic, J.; Nakajima, T.; Hirao, K.; Seijo, L. J. Chem. Phys.2002, 117, 3597. https://doi.org/10.1063/1.1483850
  19. Tsuchiya, T.; Nakajima, T.; Hirao, K.; Seijo, L. Chem. Phys. Lett.2002, 361, 334. https://doi.org/10.1016/S0009-2614(02)00953-3
  20. Fedorov, D.; Nakajima, T.; Hirao, K. Chem. Phys. Lett. 2001, 335,183. https://doi.org/10.1016/S0009-2614(01)00023-9
  21. Nakajima, T.; Koga, K.; Hirao, K. J. Chem. Phys. 2000, 112,10142. https://doi.org/10.1063/1.481654
  22. Choe, Y.-K.; Nakajima, T.; Hirao, K.; Lindh, R. J. Chem. Phys.1999, 111, 3837. https://doi.org/10.1063/1.479687
  23. Suzumura, T.; Nakajima, T.; Hirao, K. Int. J. Quantum Chem.Symp. 1999, 75, 757. https://doi.org/10.1002/(SICI)1097-461X(1999)75:4/5<757::AID-QUA42>3.0.CO;2-R
  24. Witek, H.; Nakajima, T.; Hirao, K. J. Chem. Phys. 2000, 113,8015. https://doi.org/10.1063/1.1308554
  25. Abe, M.; Nakajima, T.; Hirao, K. J. Chem. Phys. 2002, 117, 7960. https://doi.org/10.1063/1.1494981
  26. Ikeda, S.; Nakajima, T.; Hirao, K. Mol. Phys. 2003, 101, 105. https://doi.org/10.1080/00268970210158696
  27. Nakajima, T.; Hirao, K. Chem. Lett. 2001, 766.
  28. Kaneko, H.; Hada, M.; Nakajima, T.; Nakatsuji, H. Chem. Phys. Lett. 1996, 261, 1. https://doi.org/10.1016/0009-2614(96)00906-2
  29. Ishikawa, Y.; Nakajima, T.; Hada, M.; Nakatsuji, H. Chem. Phys.Lett. 1998, 283, 119. https://doi.org/10.1016/S0009-2614(97)01307-9
  30. Kayaki, Y.; Tsukamoto, H.; Kaneko, M.; Shimizu, I.; Yamamoto, A.; Tachikawa, M.; Nakajima, T. J. Organometallic Chem. 2001, 622, 199. https://doi.org/10.1016/S0022-328X(00)00916-5

피인용 문헌

  1. Physical Chemistry Research Articles Published in the Bulletin of the Korean Chemical Society: 2003-2007 vol.29, pp.2, 2008, https://doi.org/10.5012/bkcs.2008.29.2.450