2003 Fiscal Year Annual Research Report

一般化スピン軌道(GSO)を用いた分子磁性と超伝導発現機構に関する理論的研究

Research Project

Project/Area Number	14204061
Research Institution	Osaka University
Principal Investigator	山口兆大阪大学, 大学院・理学研究科, 教授 (80029537)
Co-Investigator(Kenkyū-buntansha)	北河康隆大阪大学, 大学院・理学研究科, 助手 (60362612) 川上貴資大阪大学, 大学院・理学研究科, 助手 (30321748) 奥村光隆大阪大学, 大学院・理学研究科, 助教授 (40356712)
Keywords	一般化スピン軌動(GSO) / 強相関電子系 / ノンコリニア磁性 / 分子磁性金属 / 有効交換積分(J_<ab>)値 / 高温超伝導 / 量子化学 / スピン揺らぎ
Research Abstract	遷移金属を有限個含む単分子磁石の多くは、複雑な分子骨格に起因するスピンフラストレーションやスピン縮重によりスピンが一般の方向を向くノンコリニア磁性を示す。然し、この状態は従来の非制限HF(UHF)や非制限DFT(UDFT)では表現出来なく一般化スピン軌道(GSO)を用いたHF(GHF)やDFT(GDFT))が必須となる。そこで本研究は、まずノンコリニア磁性の磁性群論構築、ab initio GHFおよびGDFT計算のためのソフトウエアを自前開発、および巨大クラスター計算のための専用並列計算機システムを構築し、次に伝導電子と局在スピンの磁気的相互作用をab initio GHFおよびGDFT計算により求める我々の手法を(BEDT-TTF)_2MX_4および(BETS)_2MX_4に適用し、SDW、ノンコリニア磁性、スピンゆらぎ超伝導などの発現機構を検討した。具体的には下記の通りである。κ-(BETS)_2FeCl_4をはじめ数多くのBETSやBEDT-TTF結晶には,異なる結晶形(κ-,λ-等)や磁性種の差異(X=Cu(NCS)_2,Cu[N(CN)_2]X,MX_4(M=Fe,Ga;X=Cl,Br)等)が存在するので、これらのバラエティを利用して、磁性および超伝導機構を検討した。その際、システムを記述するには有効交換積分値(J_<ab>)とトランスファー積分値(t_<ab>)等が有効であるが、これらを大規模量子化学計算にて算出した。さらに、導出したab initioモデルハミルトニアンをもとに、相図などを明らかにした。

Research Products

(42 results)

All Other

All Publications (42 results)

[Publications] M.Nakano, R.Kishi, T.Nitta, K.Yamaguchi: "Monte-Calro wave-function (MCWF) approach to the quantum-phase dynamics of a disipative molecular system interacting with a single-mode amplitude-squezed field"J.Chem.Phys.. 119. 12106-12118 (2003)
[Publications] H.Nagao, H.Kawabe, S.P.kruchinin, D.Manske, K.Yamaguchi: "Many-band Superconductivity"Mod.Phys.Lett.. B17. 423 (2003)
[Publications] M.Takahata, M.Nakano, K.Yamaguchi: "Exciton migration in denderic aggregate systems using the quantum master equation approach involving weak exciton-phonon coupling"J.Theor & Comp.Chem. 2. 459-479 (2003)
[Publications] T.Matsumoto, Y.Kamada, T.Sugimoto, T.Tada, S.Noguchi, H.Nakazumi, T.Kawakami, K.Yamaguchi, M.Shiro: "One-dimensional CuBr42-ion array and CuBr3-ion chain included in the p concducting framework composed of bis(methylthio) tetrathiafulvelenothioquinone-1,3-dithiocarbonatpdithiolemethide molecules"Inorg.Chem.. 42. 8638-8645 (2003)
[Publications] Y.Yoshioka, H.Kawai, K.Yamaguchi: "Theoretical study of role of H2O molecule on initial stage of reduction of O2 molecule in active site of cytochrome c oxidase"Chem.Phys.Lett.. 374. 45-52 (2003)
[Publications] D.Yamaki, T.Ohsaku, H.Nagao, K.Yamaguchi, M.Nakano, K.Yamaguchi: "Comparison of general and restricted Hartree-Fock-Bogoliubov calculations"Int.J.Quant.Chem.. 96. 10-16 (2003)
[Publications] K.Yamaguchi, M.Nakano, H.Nagao, M.Okumura, S.Yamanaka, T.Kawakami, D.Yamaki, M.Nishino, Y.Shigela, Y.Kitagawa, Y.Takano, M.Takahata, R.Takeda: "Spin and pseudo spins in theoretical chemistry. A unified view for superposed and entangled quantum systems"Bull.Korea Chem, Soc. 24. 864-880 (2003)
[Publications] K.Okada, O.Nagao, H.Mori, M.Kozaki, D.Shiomi, K.Sato, T.Kakui, Y.Kitagawa, K.Yamaguchi: "Preparation and magnetic properties of Mn(hfac)2-complexes of 2-(5-pyrimidinyl)-and 2-(3-pyridyl)-substituted nitronyl nitroxides"Inorg.Chem.. 42. 3221-3228 (2003)
[Publications] M.Okumura, Y.Kitagawa, K.Yamaguchi, T.Akita, S.Tsubota, M.Haruta: "Direct production of hydrogen peroxide from H2 and O2 over highly dispersed Au catalysts"Chem.Lett.. 82. 822-823 (2003)
[Publications] T.Onishi, D.Yamaki, K.Yamaguchi: "Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods I : Cluster models of K2NiF4-type solids"J.Chem.Phys.. 118. 9747-9761 (2003)
[Publications] M.Nakao, K.Yamaguchi: "Monte-Carlo wave-function (MCWF) approach to dissipative quantum systems. Interacting with a single-mode quantized field"Int.J.Quant.Chem.. 95. 461-471 (2003)
[Publications] H.Isobe, S.Yamanaka, K.Yamaguchi: "The Utility of chemical indices for transition structures of pericyclic reactions. A case study of the Cope rearrangement"Int.J.Quant.Chem.. 95. 532-545 (2003)
[Publications] M.Takahata, M.Nakano, S.Yamada, K.Yamaguchi: "One- and two-exciton migration dynamics of a dendritic molecular aggregate"Int.J.Quant.Chem.. 95. 472-478 (2003)
[Publications] S.Yamanaka, R.Takeda, T.Kawakami, S.Nakano, D.Yamaki, S.Yamada, K.Nakata, T.Sakuma, T.Takeda, K.Yamaguchi: "Spin correlation functions by generalized spin orbital density functional and multireference approaches"Int.J.Quant.Chem.. 95. 512-520 (2003)
[Publications] M.Nakano, S.Yamada, M.Takahata, K.Yamaguchi: "Density analysis of intermolecular orbital-interaction effects on the second hyperpolarizabilities of p-p stacking dimers"J.Chem.Phys.. 107. 4157-4164 (2003)
[Publications] T.Onishi, D.Yamaki, K.Yamaguchi: "Theoretical studies on the electronic states of electron-doped copper oxides"Polyhedron. 22. 2191-2197 (2003)
[Publications] T.Taniguchi, S.Nakano, T.Kawakami, K.Yamaguchi: "Theoretical study on pure organomagnetic conductors"Polyhedron. 22. 2039-2043 (2003)
[Publications] R.Takeda, S.Yamanaka, K.Yamaguchi: "Approximate on-top pair density into one-body function for CAS-DFT"Int.J.Quant.Chem.. 96. 463-473 (2003)
[Publications] Y.Kitagawa, S.Nakano, T.Kawakami, K.Mashima, K.Yamaguchi: "Magnetic effective density functional studies on electronic states of Pt2Cr2(pyphos)4(CH3)4"Polyhedron. 22. 2019-2025 (2003)
[Publications] T.Kawakami, T.Taniguchi, S.Nakano, Y.Kitagawa, K.Yamaguchi: "Theoretical studies on magnetic interactions in many types of organic donor salts : BEDT-TTF, BETS, TMTTF and TMTSF"Polyhedron. 22. 2051-2065 (2003)
[Publications] S.Nakano, Y.Kitagawa, T.Kawakami, K.Yamaguchi: "Hybrid DFT study of electronic structure on quasi-one dimensional halogen-bridged binuclear metal complexes (MMX)n"Polyhedron. 22. 2027-2038 (2003)
[Publications] M.Shoji, T.Taniguchi, T.Kawakami, K.Yamaguchi: "Hybrid density functional theory studies on stable carbenes"Polyhedron. 22. 2067-2076 (2003)
[Publications] K.Yamaguchi, T.Kawakami, T.Taniguchi, S.Nalano, Y.Kitgawa, H.Nagao, T.Osaku: "Theoretical studies of molecule-based magnetic conductors"Polyhedron. 22. 2077-2090 (2003)
[Publications] S.Yamanaka, R.Takeda, K.Yamaguchi: "Density functional study of tetrahedral manganese clusters"Polyhedron. 22. 2013-2017 (2003)
[Publications] Y.Yoshioka, M.Usami, M.Watanabe, K.Yamaguchi: "Thermal reactions of 3-Furyl Fulgide and 3-Thienyl Fulgide. Ab initio molecular orbital and CASSCF studies"J.Mol.Structure(Theochem). 613. 167-178 (2003)
[Publications] M.Takahata, M.Nakano, K.Yamaguchi: "Theoretical study on the structural depency of the exciton migration of a dendritic molecular aggregate"Synthetic Metals. 137. 875-876 (2003)
[Publications] T.Kawakami, T.Taniguchi, S.Nakano, Y.Kitagawa, K.Yamaguchi: "Theoretical analysis of magnetic parameters between donors in BEDT-TTF, BETS, TMTTF and TMTSF crystals"Synthetic Metals. 137. 1259-1260 (2003)
[Publications] S.Yamada, K.Yamaguchi, K.Ohta: "Theoretical study on second hyperpolarizability of pyridinium cation-chrolide anion pair : Structure-NLO-correlation of the ion pair"Synthetic Metals. 137. 1419-1420 (2003)
[Publications] S.Nakano, Y.Kitagawa, T.Kawakami, K.Yamaguchi: "Theoretical studies on electronic states of Rh-C60"Synthetic Metals. 135-136. 779-780 (2003)
[Publications] T.Matsumoto, Y.Kamada, T.Sugimoto, T.Tada, H.Nakazumi, T.Kawakami, K.Yamaguchi: "Synthesis, Crystal Structure and Magnetic Properties of Dimethylthiotetrathiafulvalenoquinone-1,3-dithiolemethide/CuBr42- salt Incorporating Neutral Copper Bromide Arrays"Synthetic Metals. 135-136. 575-576 (2003)
[Publications] T.Kawakami, Y.Kitagawa, T.Taniguchi, S.Nakano, R.Takeda, K.Yamaguchi: "Theoretical determination of all the effective parameters in the BETS related crystals by HF and DFT methods"Synthetic Metals. 133-134. 565-567 (2003)
[Publications] R.Takeda, Y.Takano, Y.Kitagawa, T.Kawakami, Y.Yamashita, F.Matsuoka, K.Yamaguchi: "Theoretical studies on contributions of SOMO-SOMO and other couplings to the magnetic interaction in radical clusters"Synthetic Metals. 133-134. 593-595 (2003)
[Publications] Y.Yamashita, T.Kawakami, Y.Kitagawa, T.Taniguchi, S.Nalano, R.Takeda, K.Yamaguchi: "Theoretical studies on effective parameters for ionic radical clusters : possibility of organic magnetic metals"Synthetic Metals. 133-134. 589-591 (2003)
[Publications] T.Taniguchi, T.Kawakami, K.Yamaguchi: "Theoretical studies of intra- and inter-molecular magnetic interaction of organic polyradicals with S=3/2 and 2 spin sites"Synthetic Metals. 133-134. 585-587 (2003)
[Publications] R.Takeda, S.Yamanaka, K.Yamaguchi: "Fractional occupation numbers and spin density functional calculations of degenerate system"Int.J.Quant.Chem.. 93. 317-323 (2003)
[Publications] S.Yamanaka, Y.Ohsaku, D.Yamaki, K.Yamaguchi: "Generalized spin density functional study of radical reactions"Int.J.Quant.Chem.. 91. 376-383 (2003)
[Publications] M.Nakano, K.Yamaguchi: "Quantum-phase dynamics of an atomic/molecular system interacting with a two-mode squeezed vacuum field : coexistence of quantum and thermal features"Chem.Phys.. 286. 257-266 (2003)
[Publications] K.Yamaguchi, D.Yamaki, Y.Kitagawa, M.Takahata, T.Kawakami, T.Ohsaku, H.Nagao: "N-band Hubbard Models II ; Cooperative mechanisms of electron-phonon, electron correlation and many-band effects toward high-Tc superconductors"Int.J.Quant.Chem.. 92. 47-70 (2003)
[Publications] H.Isobe, Y.Takano, Y.Kitagawa, T.Kawakami, S.Yamanaka, K.Yamaguchi, K.N.Houk: "Systematic comarisons between broken-symmetry and symmetry-adapted approaches to transition states by chemical indices : A case study of the Diels-Alder Reactions"Phys.Chem.A. 107. 682-694 (2003)
[Publications] Y.Yoshioka, H.Kawai, T.Kato, K.Yamaguchi, I.Saito: "Ab Initio Molecular Orbital Study on Cu(I)-Mediated G-Selectivity of GGG Triplet toward One-Electron Oxidation"J.Am.Chem.Soc.. 125. 1968-1974 (2003)
[Publications] S.Yamada, K.Yamaguchi, K.Kamada, K.Ohta: "Ab initio study for static hyperpolarizabilities of several donor-p-acceptor molecules"Mol.Phys.. 101. 301-311 (2003)
[Publications] H.Nagao, S.P.Kruchinin, K.Yamaguchi: "Volume 241 Chapter 6 in Horizons in World Physics (J.K.Srivastava, S.M.Rao)"Models and Methods of High-Tc Superconductivity-some Frontal Aspects-. 18(34-51) (2003)

2003 Fiscal Year Annual Research Report

一般化スピン軌道(GSO)を用いた分子磁性と超伝導発現機構に関する理論的研究

Principal Investigator

山口 兆 大阪大学, 大学院・理学研究科, 教授 (80029537)

Research Products

[Publications] M.Nakano, R.Kishi, T.Nitta, K.Yamaguchi: "Monte-Calro wave-function (MCWF) approach to the quantum-phase dynamics of a disipative molecular system interacting with a single-mode amplitude-squezed field"J.Chem.Phys.. 119. 12106-12118 (2003)

[Publications] H.Nagao, H.Kawabe, S.P.kruchinin, D.Manske, K.Yamaguchi: "Many-band Superconductivity"Mod.Phys.Lett.. B17. 423 (2003)

[Publications] M.Takahata, M.Nakano, K.Yamaguchi: "Exciton migration in denderic aggregate systems using the quantum master equation approach involving weak exciton-phonon coupling"J.Theor & Comp.Chem. 2. 459-479 (2003)

[Publications] Y.Yoshioka, H.Kawai, K.Yamaguchi: "Theoretical study of role of H2O molecule on initial stage of reduction of O2 molecule in active site of cytochrome c oxidase"Chem.Phys.Lett.. 374. 45-52 (2003)

[Publications] D.Yamaki, T.Ohsaku, H.Nagao, K.Yamaguchi, M.Nakano, K.Yamaguchi: "Comparison of general and restricted Hartree-Fock-Bogoliubov calculations"Int.J.Quant.Chem.. 96. 10-16 (2003)

[Publications] K.Okada, O.Nagao, H.Mori, M.Kozaki, D.Shiomi, K.Sato, T.Kakui, Y.Kitagawa, K.Yamaguchi: "Preparation and magnetic properties of Mn(hfac)2-complexes of 2-(5-pyrimidinyl)-and 2-(3-pyridyl)-substituted nitronyl nitroxides"Inorg.Chem.. 42. 3221-3228 (2003)

[Publications] M.Okumura, Y.Kitagawa, K.Yamaguchi, T.Akita, S.Tsubota, M.Haruta: "Direct production of hydrogen peroxide from H2 and O2 over highly dispersed Au catalysts"Chem.Lett.. 82. 822-823 (2003)

[Publications] T.Onishi, D.Yamaki, K.Yamaguchi: "Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods I : Cluster models of K2NiF4-type solids"J.Chem.Phys.. 118. 9747-9761 (2003)

[Publications] M.Nakao, K.Yamaguchi: "Monte-Carlo wave-function (MCWF) approach to dissipative quantum systems. Interacting with a single-mode quantized field"Int.J.Quant.Chem.. 95. 461-471 (2003)

[Publications] H.Isobe, S.Yamanaka, K.Yamaguchi: "The Utility of chemical indices for transition structures of pericyclic reactions. A case study of the Cope rearrangement"Int.J.Quant.Chem.. 95. 532-545 (2003)

[Publications] M.Takahata, M.Nakano, S.Yamada, K.Yamaguchi: "One- and two-exciton migration dynamics of a dendritic molecular aggregate"Int.J.Quant.Chem.. 95. 472-478 (2003)

[Publications] S.Yamanaka, R.Takeda, T.Kawakami, S.Nakano, D.Yamaki, S.Yamada, K.Nakata, T.Sakuma, T.Takeda, K.Yamaguchi: "Spin correlation functions by generalized spin orbital density functional and multireference approaches"Int.J.Quant.Chem.. 95. 512-520 (2003)

[Publications] M.Nakano, S.Yamada, M.Takahata, K.Yamaguchi: "Density analysis of intermolecular orbital-interaction effects on the second hyperpolarizabilities of p-p stacking dimers"J.Chem.Phys.. 107. 4157-4164 (2003)

[Publications] T.Onishi, D.Yamaki, K.Yamaguchi: "Theoretical studies on the electronic states of electron-doped copper oxides"Polyhedron. 22. 2191-2197 (2003)

[Publications] T.Taniguchi, S.Nakano, T.Kawakami, K.Yamaguchi: "Theoretical study on pure organomagnetic conductors"Polyhedron. 22. 2039-2043 (2003)

[Publications] R.Takeda, S.Yamanaka, K.Yamaguchi: "Approximate on-top pair density into one-body function for CAS-DFT"Int.J.Quant.Chem.. 96. 463-473 (2003)

[Publications] Y.Kitagawa, S.Nakano, T.Kawakami, K.Mashima, K.Yamaguchi: "Magnetic effective density functional studies on electronic states of Pt2Cr2(pyphos)4(CH3)4"Polyhedron. 22. 2019-2025 (2003)

[Publications] T.Kawakami, T.Taniguchi, S.Nakano, Y.Kitagawa, K.Yamaguchi: "Theoretical studies on magnetic interactions in many types of organic donor salts : BEDT-TTF, BETS, TMTTF and TMTSF"Polyhedron. 22. 2051-2065 (2003)

[Publications] S.Nakano, Y.Kitagawa, T.Kawakami, K.Yamaguchi: "Hybrid DFT study of electronic structure on quasi-one dimensional halogen-bridged binuclear metal complexes (MMX)n"Polyhedron. 22. 2027-2038 (2003)

[Publications] M.Shoji, T.Taniguchi, T.Kawakami, K.Yamaguchi: "Hybrid density functional theory studies on stable carbenes"Polyhedron. 22. 2067-2076 (2003)

[Publications] K.Yamaguchi, T.Kawakami, T.Taniguchi, S.Nalano, Y.Kitgawa, H.Nagao, T.Osaku: "Theoretical studies of molecule-based magnetic conductors"Polyhedron. 22. 2077-2090 (2003)

[Publications] S.Yamanaka, R.Takeda, K.Yamaguchi: "Density functional study of tetrahedral manganese clusters"Polyhedron. 22. 2013-2017 (2003)

[Publications] Y.Yoshioka, M.Usami, M.Watanabe, K.Yamaguchi: "Thermal reactions of 3-Furyl Fulgide and 3-Thienyl Fulgide. Ab initio molecular orbital and CASSCF studies"J.Mol.Structure(Theochem). 613. 167-178 (2003)

[Publications] M.Takahata, M.Nakano, K.Yamaguchi: "Theoretical study on the structural depency of the exciton migration of a dendritic molecular aggregate"Synthetic Metals. 137. 875-876 (2003)

[Publications] T.Kawakami, T.Taniguchi, S.Nakano, Y.Kitagawa, K.Yamaguchi: "Theoretical analysis of magnetic parameters between donors in BEDT-TTF, BETS, TMTTF and TMTSF crystals"Synthetic Metals. 137. 1259-1260 (2003)

[Publications] S.Yamada, K.Yamaguchi, K.Ohta: "Theoretical study on second hyperpolarizability of pyridinium cation-chrolide anion pair : Structure-NLO-correlation of the ion pair"Synthetic Metals. 137. 1419-1420 (2003)

[Publications] S.Nakano, Y.Kitagawa, T.Kawakami, K.Yamaguchi: "Theoretical studies on electronic states of Rh-C60"Synthetic Metals. 135-136. 779-780 (2003)

[Publications] T.Kawakami, Y.Kitagawa, T.Taniguchi, S.Nakano, R.Takeda, K.Yamaguchi: "Theoretical determination of all the effective parameters in the BETS related crystals by HF and DFT methods"Synthetic Metals. 133-134. 565-567 (2003)

[Publications] R.Takeda, Y.Takano, Y.Kitagawa, T.Kawakami, Y.Yamashita, F.Matsuoka, K.Yamaguchi: "Theoretical studies on contributions of SOMO-SOMO and other couplings to the magnetic interaction in radical clusters"Synthetic Metals. 133-134. 593-595 (2003)

[Publications] Y.Yamashita, T.Kawakami, Y.Kitagawa, T.Taniguchi, S.Nalano, R.Takeda, K.Yamaguchi: "Theoretical studies on effective parameters for ionic radical clusters : possibility of organic magnetic metals"Synthetic Metals. 133-134. 589-591 (2003)

[Publications] T.Taniguchi, T.Kawakami, K.Yamaguchi: "Theoretical studies of intra- and inter-molecular magnetic interaction of organic polyradicals with S=3/2 and 2 spin sites"Synthetic Metals. 133-134. 585-587 (2003)

[Publications] R.Takeda, S.Yamanaka, K.Yamaguchi: "Fractional occupation numbers and spin density functional calculations of degenerate system"Int.J.Quant.Chem.. 93. 317-323 (2003)

[Publications] S.Yamanaka, Y.Ohsaku, D.Yamaki, K.Yamaguchi: "Generalized spin density functional study of radical reactions"Int.J.Quant.Chem.. 91. 376-383 (2003)

[Publications] M.Nakano, K.Yamaguchi: "Quantum-phase dynamics of an atomic/molecular system interacting with a two-mode squeezed vacuum field : coexistence of quantum and thermal features"Chem.Phys.. 286. 257-266 (2003)

[Publications] K.Yamaguchi, D.Yamaki, Y.Kitagawa, M.Takahata, T.Kawakami, T.Ohsaku, H.Nagao: "N-band Hubbard Models II ; Cooperative mechanisms of electron-phonon, electron correlation and many-band effects toward high-Tc superconductors"Int.J.Quant.Chem.. 92. 47-70 (2003)

[Publications] H.Isobe, Y.Takano, Y.Kitagawa, T.Kawakami, S.Yamanaka, K.Yamaguchi, K.N.Houk: "Systematic comarisons between broken-symmetry and symmetry-adapted approaches to transition states by chemical indices : A case study of the Diels-Alder Reactions"Phys.Chem.A. 107. 682-694 (2003)

[Publications] Y.Yoshioka, H.Kawai, T.Kato, K.Yamaguchi, I.Saito: "Ab Initio Molecular Orbital Study on Cu(I)-Mediated G-Selectivity of GGG Triplet toward One-Electron Oxidation"J.Am.Chem.Soc.. 125. 1968-1974 (2003)

[Publications] S.Yamada, K.Yamaguchi, K.Kamada, K.Ohta: "Ab initio study for static hyperpolarizabilities of several donor-p-acceptor molecules"Mol.Phys.. 101. 301-311 (2003)

[Publications] H.Nagao, S.P.Kruchinin, K.Yamaguchi: "Volume 241 Chapter 6 in Horizons in World Physics (J.K.Srivastava, S.M.Rao)"Models and Methods of High-Tc Superconductivity-some Frontal Aspects-. 18(34-51) (2003)

山口兆大阪大学, 大学院・理学研究科, 教授 (80029537)