Relativistic calculation of NMR spectrum parameters

• Project/Area Number: 18550003
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Kitami Institute of Technology
• Principal Investigator: FUKUI Hiroyuki Kitami Institute of Technology, 工学部, 教授 (30002041)
• Co-Investigator(Kenkyū-buntansha): HUNAKI Munoru 北見工業大学, 工学部, 助教 (90113711)
• Project Period (FY): 2006 – 2009
• Project Status: Completed (Fiscal Year 2009)
• Budget Amount: ¥3,250,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥450,000); Fiscal Year 2009: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2008: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2007: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2006: ¥1,300,000 (Direct Cost: ¥1,300,000)
• Keywords: 量子化学 / NMR / 化学シフト / Dirac方程式 / 相対論的効果 / 小成分消去法 / 2成分方程式 / 大成分 / 小成分 / デカップリング / スピン軌道相互作用

Research Abstract

A solution for the Dirac equation has a form of 4x1 column vector and called a four-component spinor. There are two methods for solving the Dirac equation. One of them is the two component method in which the lower 2 components are eliminated using the upper 2 components. The other one is the four component method in which the four components are calculated simultaneously. In the research, both the two methods are used to evaluate the relativistic effects on NMR parameters.

Research Products

• [Journal Article] Dirac-Hartree-Fock perturbation ca ; cu ; ation of mafnetic shielding using The external field-dependent restricted magnetic balance condition (2009)
  • Author(s): S.Hamaya, H.Fukui
  • Journal Title: The Bulletin of the Chemical Society (In press)
  • Peer Reviewed
• [Journal Article] Relativistic calculation of nuclear magnetic shielding tensor using the regular approximation to the normalized elimination of the small component. III. Introduction of gauge-including atomic orbitals and a finite-size nuclear model (2008)
  • Author(s): S. Hamaya, M. Maeda, M. Funaki, H. Fukui
  • Journal Title: The Journal of Chemical Physics Vol. 129 Pages: 2241031-10
  • Peer Reviewed
• [Journal Article] Relativistic calculation of nuclear magnetic shielding tensor using the regular approximation to the normalized elimination of the small component III. Introduction of gauge-including atomic orbitals and a finite-size nuclear model (2008)
  • Author(s): S. Hamaya, H. Maeda, M. Funaki and H.Fukui
  • Journal Title: J. Chem. Phys. 129, 224103 Pages: 1-10
  • Peer Reviewed
• [Journal Article] Relativistic calculation of nuclear magnetic shielding tensor using the regular approximation to the normalized elimination of the small component. III. Introduction of gauge-including atomic orbitals and a finite-size nuclear model (2008)
  • Author(s): S. Hamaya, H. Maeda, M. Funaki, and H. Fukui
  • Journal Title: J. Chem. Phys 129 Pages: 2241031-10
  • Peer Reviewed
• [Journal Article] Decoupling of the Dirac equation correct to the third order for the magnetic perturbation (2007)
  • Author(s): Y. Ootani, H. Maeda, H. Fukui
  • Journal Title: The Journal of Chemical Physics Vol. 127 Pages: 0841171-7
  • URL: http://hdl.handle.net./10213/1409
  • Peer Reviewed
• [Journal Article] Relativistic calculation of nuclear magnetic shielding tensor using the regular approximation to the normalized elimination of the small component. II. Consideration of perturbations in the metric operator (2007)
  • Author(s): H. Maeda, Y. Ootani, H. Fukui
  • Journal Title: The Journal of Chemical Physics Vol. 126 Pages: 1741021-6
  • URL: http://hdl.handle.net./10213/1408
  • Peer Reviewed
• [Journal Article] Decoupling of the Dirac equation correct to the third order for the magnetic perturbation (2007)
  • Author(s): Y. Ootani, H. Maeda and H. Fukui
  • Journal Title: J. Chem. Phys. 127, 084117 Pages: 1-7
  • Peer Reviewed
• [Journal Article] Relativistic calculation of nuclear magnetic shielding tensor using the regular approximation to the normalized elimination of the small component. II. Consideration of perturbations in the metric operator (2007)
  • Author(s): H. Maeda, Y. Ootani and H. Fukui
  • Journal Title: J. Chem.Phys. 126, 174102 Pages: 1-6
  • Peer Reviewed
• [Journal Article] Relativistic calculation of nuclear magnetic shielding tensor using the regular approximation to the normalized elimination of the small component. II. Consideration of perturbations in the metric operator (2007)
  • Author(s): H. Maeda, Y. Ootani, and H. Fukui
  • Journal Title: J. Chem. Phys. 126 Pages: 17410211741026-17410211741026
  • Peer Reviewed
• [Journal Article] Decoupling of the Dirac equation correct to the third order for the magnetic perturbation (2007)
  • Author(s): Y. Ootani, H. Maeda, and H. Fukui
  • Journal Title: J. Chem. Phys. 127 Pages: 08411710841177-08411710841177
  • Peer Reviewed
• [Journal Article] Relativistic calculation of nuclear magnetic shielding tensor using the regular approximation to the normalized elimination of the small component. II. Considerations of perturbations in the metric operator (2007)
  • Author(s): H.Maeda, Y.Ootani, H.Fukui
  • Journal Title: J. Chem. Phys. 126.17 Pages: 174102-174102
• [Journal Article] Relativistic calculation of nuclear magnetic shielding tensor including two-component spin-orbit interactions (2006)
  • Author(s): Y. Ootani, H. Yamaguchi, H. Maeda, H. Fukui
  • Journal Title: The Journal of Chemical Physics Vol. 125 Pages: 1641061-4
  • URL: http://hdl.handle.net./10213/1403
  • Peer Reviewed
• [Journal Article] Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component (2006)
  • Author(s): K. Kudo, H. Maeda, T. Kawakubo, Y. Ootani, M. Funaki, H. Fukui
  • Journal Title: The Journal of Chemical Physics Vol. 124 Pages: 2241061-7
  • Peer Reviewed
• [Journal Article] Relativistic calculation of nuclear magnetic shielding tensor including two-electron spin-orbit interactions (2006)
  • Author(s): Y. Ootani, H. Yamaguti, H. Maeda and H. Fukui
  • Journal Title: J. Chem. Phys. 125, 164106 Pages: 1-4
  • Peer Reviewed
• [Journal Article] Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component (2006)
  • Author(s): K.Kudo, H.Maeda, T.Kawakubo, Y.Ootani, M.Funaki, H.Fukui
  • Journal Title: J. Chem. Phys. 124.22 Pages: 224106-224106
• [Journal Article] Relativistic calculation of nuclear magnetic shielding tensor including two-electron spin-orbit interactions (2006)
  • Author(s): Y.Ootani, H.Yamaguti, H.Maeda, H.Fukui
  • Journal Title: J. Chem. Phys. 125.16 Pages: 164106-164106
• [Journal Article] Dirac-Hartree-Fock perturbation calculation of magnetic shielding using the external field-dependent restricted magnetic balance condition
  • Author(s): Hamaya, H. Fukui
  • Journal Title: The Bulletin of the Chemical Society of Japan (in press)
  • NAID: 10026385076
  • Peer Reviewed
• [Presentation] Dirac-Hartree-Fock perturbation calculation of magnetic shieldings using gauge-including atomic orbitals (2009)
  • Author(s): S. Hamaya, H. Fukui
  • Organizer: 13^<th> International Congress of Quantum Chemistry
  • Place of Presentation: Helsinki, Finland
• [Presentation] NMR遮蔽テンソルの4成分計算 (2009)
  • Author(s): 濱屋悟, 福井洋之
  • Organizer: 分子科学会
  • Place of Presentation: 名古屋
• [Presentation] 核磁気遮蔽テンソルの相対論的計算 (2008)
  • Author(s): 濱屋悟, 福井洋之
  • Organizer: 第2回分子科学討論会
  • Place of Presentation: 福岡
  • Year and Date: 2008-09-26
• [Presentation] ユニタリ変換法による核磁気遮蔽テンソルの相対論的計算 (2007)
  • Author(s): 大谷優介、前田倫、福井洋之
  • Organizer: 第1回分子科学討論会
  • Place of Presentation: 仙台
  • Year and Date: 2007-09-17
• [Presentation] 小成分消去法による核磁気遮蔽テンソルの相対論的計算 (2007)
  • Author(s): 前田倫、大谷優介、福井洋之
  • Organizer: 第1回分子科学討論会
  • Place of Presentation: 仙台
  • Year and Date: 2007-09-17
• [Presentation] Relativistic calculation of nuclear magnetic shielding tensors (2007)
  • Author(s): Hioyuki Fukui, Yuusuke Ootani, Hitoshi Marda
  • Organizer: 第46回NMR討論会
  • Place of Presentation: 札幌
  • Year and Date: 2007-09-11
• [Presentation] Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component (2006)
  • Author(s): K. Kudo, H. Maeda, T. Kawakubo, Y. Ootani, M. Funaki, H. Fukui
  • Organizer: 12^<th> International Congress of Quantum Chemistry
  • Place of Presentation: Kyoto, Japan
• [Presentation] Relativistic calculation of nuclear magnetic shieldings using a unitary transformation of the Dirac equation (2006)
  • Author(s): K. Kudo, H. Fukui
  • Organizer: 12^<th> International Congress of Quantum Chemistry
  • Place of Presentation: Kyoto, Japan
• [Presentation] Relativistic calculation of nuclear magnetic shieldings of xenon difluoride (2006)
  • Author(s): K. Kudo, Y. Ootani, M. Funaki, H. Fukui
  • Organizer: 12^<th> International Congress of Quantum Chemistry
  • Place of Presentation: Kyoto, Japan
• [Book] The Royal Society of Chemistry, Specialist Periodical Reports on Nuclear Magnetic Resonance (2009)
  • Author(s): H. Fukui
• [Book] Theoretical Aspects of Spin-Spin Couplings (2008)
  • Author(s): H. Fukui
  • Publisher: Specialist Periodical Reports on Nuclear Magnetic Resonance 37
• [Book] Theoretical Aspects of Spin-Spin Couplings, Specialist Petiodical Reports on Nuclear Magnetic Resonance (2008)
  • Author(s): H. Fukui
  • Total Pages: 21
  • Publisher: Royal Society of Chemistry
• [Book] Theoretical Aspects of Spin-Spin Couplings (2007)
  • Author(s): H. Fukui
  • Publisher: The Royal Society of Chemistry
• [Book] Theoretical Aspects of Spin-Spin Couplings (2006)
  • Author(s): H.Fukui
  • Total Pages: 561
  • Publisher: The Royal Society of Chemistry
• [Book] The Theory of Nuclear Spin-Spin Couplings (2006)
  • Author(s): H.Fukui
  • Total Pages: 1927
  • Publisher: Springer
• [Book] Modern Magnetic Resonance
  • Author(s): H. Fukui
  • Publisher: Springer