Development of quantum chemical ab initio methods for accurate simulation of exotic molecules

• Project Area: Clustering as a window on the hierarchical structure of quantum systems
• Project/Area Number: 19H05155
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Yokohama City University
• Principal Investigator: 立川 仁典 横浜市立大学, データサイエンス学部, 教授 (00267410)
• Project Period (FY): 2019-04-01 – 2021-03-31
• Project Status: Completed (Fiscal Year 2020)
• Budget Amount: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000); Fiscal Year 2020: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000); Fiscal Year 2019: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
• Keywords: 多成分系量子化学手法 / 量子モンテカルロ法 / 経路積分法 / 陽電子化合物 / ミューオニウム化合物

Outline of Research at the Start

申請者が構築してきた多成分系量子化学計算手法を高度化させ、エキゾチック分子系の高精度計算のために、全自由度に対する量子化学的第一原理計算手法を構築する。具体的には、多成分系量子化学計算手法の高度化として、量子モンテカルロ法、ガウス展開法、経路積分法をそれぞれ高度化し、全自由度第一原理計算手法を構築する。それにより、エキゾチック分子系の大規模高精度計算として、水素化合物クラスター、陽電子化合物、ミューオニウム化合物に焦点を絞った計算を実現する。申請者の多成分系量子化学計算手法と領域内研究者との有機的な結びつきにより、当該領域の研究推進に貢献する。

Outline of Annual Research Achievements

エキゾチック分子系の高精度計算を実現するために、本年度も多成分系量子化学計算手法を高度化させる。本年度は、特に以下の研究項目を実現し、当該領域「量子クラスターで読み解く物質の階層構造」の研究推進に貢献した。
【研究項目１】　多成分系量子化学計算手法の高度化として、量子モンテカルロ法および経路積分法のより効率的な並列プログラムを実装し、全自由度の量子化学シミュレーションの時間短縮をはかった。
【研究項目２】　エキゾチック分子系の、陽電子化合物の高精度計算を行った。特に今年度は、[H-;e+;H-]系を計算し、新たな陽電子・電子構造を見出すことができた。具体的には、多成分系CI(MC_CI)計算、多成分系変分モンテカルロ(MC_VMC)計算、多成分系拡散モンテカルロ(MC_DMC)計算を実施した。MC_CI法とMC_VMC法では各間距離が3.5~4.0Å付近で構造が最適化されたが、MC_DMC法では各間距離が0.76Åで最もエネルギーの低い構造がみつかった。これはMC_DMC法を用いることで、電子陽電子の複合体であるポジトロニウム構造を柔軟に表現することができたためと考えられる。また電子と陽電子だけでなく分子振動の励起状態(原子核の量子効果)も含めた計算も行った。次に、ミューオニウム化合物の経路積分計算も行った。さらには、肥山らの内部座標を用いたガウス展開法への拡張を、引き続き実施した。
以上の成果を、１５報の査読付き国際誌に報告した。

Research Progress Status

令和2年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

令和2年度が最終年度であるため、記入しない。

Research Products

• [Int'l Joint Research] チェンマイ大学/ウボンラチャタニ大学(タイ)
• [Int'l Joint Research] チェンマイ大学/ウボンラチャタニ大学(タイ)
• [Journal Article] Theoretical study of the H/D isotope effect of CH4/CD4 adsorption on a Rh(111) surface using a combined plane wave and localized basis sets method (2021)
  • Author(s): Sakagami Hiroki、Tachikawa Masanori、Ishimoto Takayoshi
  • Journal Title: RSC Advances Volume: 11 Issue: 17 Pages: 10253-10257
  • DOI: 10.1039/d0ra10796d
  • Peer Reviewed / Open Access
• [Journal Article] Metal-doped carbon nanocones as highly efficient catalysts for hydrogen storage: Nuclear quantum effect on hydrogen spillover mechanism (2021)
  • Author(s): Yodsin Nuttapon、Sakagami Hiroki、Udagawa Taro、Ishimoto Takayoshi、Jungsuttiwong Siriporn、Tachikawa Masanori
  • Journal Title: Molecular Catalysis Volume: 504 Pages: 111486-111486
  • DOI: 10.1016/j.mcat.2021.111486
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Computational simulation of anion binding association mechanisms contributing toward rotation of pyrrole rings in dipyrrolyldiketone BF2 complexes (2020)
  • Author(s): Kobayashi Osamu、Kato Tomoki、Mashiko Takako、Haketa Yohei、Maeda Hiromitsu、Tachikawa Masanori
  • Journal Title: RSC Advances Volume: 10 Issue: 20 Pages: 12013-12024
  • DOI: 10.1039/c9ra09285d
  • Peer Reviewed / Open Access
• [Journal Article] A computational examination of the electric-field-induced proton transfer along the interface hydrogen bond between proton donating and accepting self-assembled monolayers (2020)
  • Author(s): Kanematsu Yusuke、Kato Hiroyuki S.、Yoshimoto Shinya、Ueda Akira、Yamamoto Susumu、Mori Hatsumi、Yoshinobu Jun、Matsuda Iwao、Tachikawa Masanori
  • Journal Title: Chemical Physics Letters Volume: 741 Pages: 137091-137091
  • DOI: 10.1016/j.cplett.2020.137091
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Nuclear quantum and H/D isotope effects on three‐centered bonding diborane: Path integral molecular dynamics simulations (2020)
  • Author(s): Daengngern Rathawat、Kobayashi Osamu、Kungwan Nawee、Ngaojampa Chanisorn、Tachikawa Masanori
  • Journal Title: International Journal of Quantum Chemistry Volume: 120 Issue: 10
  • DOI: 10.1002/qua.26179
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Theoretical analysis of the binding of a positron and pair-annihilation in fluorinated benzene molecules (2020)
  • Author(s): Ono Kuniaki、Oyamada Takayuki、Kita Yukiumi、Tachikawa Masanori
  • Journal Title: The European Physical Journal D Volume: 74 Issue: 5 Pages: 1-8
  • DOI: 10.1140/epjd/e2020-100538-3
  • Peer Reviewed
• [Journal Article] Geometrical H/D Isotope Effect of Blue-shifting Dihydrogen-bonded Clusters (2020)
  • Author(s): Ishida Yusuke、Funahashi Haruki、Tachikawa Masanori、Udagawa Taro
  • Journal Title: Chemistry Letters Volume: 49 Issue: 6 Pages: 745-748
  • DOI: 10.1246/cl.200198
  • NAID: 130007852141
  • Peer Reviewed
• [Journal Article] Experimental and Computational Analyses of the Oxidation Mechanism of the Poly(arylsilane) Family as the Side Reaction during the Baking Process (2020)
  • Author(s): Kobayashi Osamu、Noda Kunihiro、Ikuma Naohiko、Shiota Dai、Ishimoto Takayoshi、Tachikawa Masanori
  • Journal Title: The Journal of Physical Chemistry C Volume: 124 Issue: 29 Pages: 16149-16158
  • DOI: 10.1021/acs.jpcc.0c02416
  • Peer Reviewed
• [Journal Article] Positron-electron correlation polarization potential model for positron binding in polyatomic molecules (2020)
  • Author(s): Y. Sugiura, H. Suzuki, T. Otomo, T. Miyazaki, T. Takayanagi, M. Tachikawa
  • Journal Title: J. Comp. Chem. Volume: 41 Issue: 17 Pages: 1576-1585
  • DOI: 10.1002/jcc.26200
  • Peer Reviewed
• [Journal Article] Hydrogen/deuterium adsorption and absorption properties on and in palladium using a combined plane wave and localized basis set method (2020)
  • Author(s): Hiroki Sakagami, Masanori Tachikawa, Takayoshi Ishimoto
  • Journal Title: International Journal of Quantum Chemistry Volume: 120 Issue: 16
  • DOI: 10.1002/qua.26275
  • Peer Reviewed
• [Journal Article] Determining if Reaction Selectivity Can Be Controlled by the H/D Isotope Effect in CH・・・O Interactions (2020)
  • Author(s): Funahashi Haruki、Tachikawa Masanori、Udagawa Taro
  • Journal Title: Organic Letters Volume: 22 Issue: 24 Pages: 9439-9443
  • DOI: 10.1021/acs.orglett.0c03351
  • Peer Reviewed
• [Journal Article] Theoretical calculation of positron annihilation spectrum using positron‐electron correlation‐polarization potential (2020)
  • Author(s): Y. Sugiura, T. Takayanagi, M. Tachikawa
  • Journal Title: Int. J. Quantum Chem. Volume: 120 Issue: 22
  • DOI: 10.1002/qua.26376
  • Peer Reviewed
• [Journal Article] Positron binding in chloroethenes: Modeling positron-electron correlation-polarization potentials for molecular calculations (2020)
  • Author(s): H. Suzuki, T. Otomo, R. Iida, Y. Sugiura, T. Takayanagi, M. Tachikawa
  • Journal Title: Phys. Rev. A Volume: 102 Issue: 5
  • DOI: 10.1103/physreva.102.052830
  • Peer Reviewed / Open Access
• [Journal Article] First-principles quantum Monte Carlo studies for prediction of double minima for positronic hydrogen molecular dianion (2020)
  • Author(s): Ito Shumpei、Yoshida Daisuke、Kita Yukiumi、Tachikawa Masanori
  • Journal Title: The Journal of Chemical Physics Volume: 153 Issue: 22 Pages: 224305-224305
  • DOI: 10.1063/5.0022673
  • Peer Reviewed
• [Journal Article] Nuclear Quantum Effect on the Geometry of NH4+(H2O) (2020)
  • Author(s): Kuwahata Kazuaki、Tachikawa Masanori
  • Journal Title: Bulletin of the Chemical Society of Japan Volume: 93 Issue: 12 Pages: 1558-1563
  • DOI: 10.1246/bcsj.20200120
  • NAID: 130007955871
  • Peer Reviewed
• [Journal Article] Quantum dynamics calculation of the annihilation spectrum for positron-proline scattering (2019)
  • Author(s): Y. Sugiura, K. Suzuki, S. Koido, T. Takayanagi, Y. Kita, and M. Tachikawa
  • Journal Title: Comp. Theo. Chem. Volume: 1147 Pages: 1-7
  • DOI: 10.1016/j.comptc.2018.11.013
  • Peer Reviewed
• [Journal Article] Hydration effect on positron binding ability for proline: Positron attachment induces proton-transfer to form zwitterionic structure (2019)
  • Author(s): K. Suzuki, Y. Sugiura, T. Takayanagi, Y. Kita, and M. Tachikawa
  • Journal Title: J. Phys. Chem. A Volume: 123 Issue: 6 Pages: 1217-1224
  • DOI: 10.1021/acs.jpca.8b11653
  • Peer Reviewed
• [Journal Article] Theoretical Study on Hydrogen-Tritium Exchange Reactions between Several Organic and HTO Molecules: A Multicomponent QM Study (2019)
  • Author(s): Ishibashi Rina、Tachikawa Masanori、Udagawa Taro
  • Journal Title: Bulletin of the Chemical Society of Japan Volume: 92 Issue: 3 Pages: 592-599
  • DOI: 10.1246/bcsj.20180308
  • NAID: 130007611380
  • Peer Reviewed
• [Journal Article] Molecular Dynamics Study on Dynamical Features of Reorganization Process for Nanocapsule Formed with Gear-Shaped Amphiphile Molecules (2019)
  • Author(s): Mashiko Takako、Hiraoka Shuichi、Nagashima Umpei、Tachikawa Masanori
  • Journal Title: The Journal of Physical Chemistry B Volume: 123 Issue: 24 Pages: 5176-5180
  • DOI: 10.1021/acs.jpcb.9b02156
  • Peer Reviewed
• [Journal Article] Positron binding to hydrocarbon molecules: Calculation using the positron-electron correlation polarization potential (2019)
  • Author(s): Y. Sugiura, T. Takayanagi, Y. Kita, M. Tachikawa
  • Journal Title: Eur. Phys. J. D Volume: 73 Issue: 8 Pages: 1621-10
  • DOI: 10.1140/epjd/e2019-100147-y
  • Peer Reviewed
• [Journal Article] Quantum Stabilization of the Frustrated Hydrogen Bonding Structure in the Hydrogen Fluoride Trimer (2019)
  • Author(s): Io Aiko、Kawatsu Tsutomu、Tachikawa Masanori
  • Journal Title: The Journal of Physical Chemistry A Volume: 123 Issue: 37 Pages: 7950-7955
  • DOI: 10.1021/acs.jpca.9b04407
  • Peer Reviewed
• [Journal Article] Polarizability and isotope effects on dispersion interactions in water (2019)
  • Author(s): Zhan Yi-Yang、Jiang Qi-Chun、Ishii Kentaro、Koide Takuya、Kobayashi Osamu、Kojima Tatsuo、Takahashi Satoshi、Tachikawa Masanori、Uchiyama Susumu、Hiraoka Shuichi
  • Journal Title: Communications Chemistry Volume: 2 Issue: 1 Pages: 1-8
  • DOI: 10.1038/s42004-019-0242-0
  • Peer Reviewed
• [Journal Article] One-Dimensional Fullerene/Porphyrin Cocrystals: Near-Infrared Light Sensing through Component Interactions (2019)
  • Author(s): Wakahara Takatsugu、Nagaoka Kahori、Nakagawa Akari、Hirata Chika、Matsushita Yoshitaka、Miyazawa Kun’ichi、Ito Osamu、Wada Yoshiki、Takagi Makito、Ishimoto Takayoshi、Tachikawa Masanori、Tsukagoshi Kazuhito
  • Journal Title: ACS Applied Materials & Interfaces Volume: 12 Issue: 2 Pages: 2878-2883
  • DOI: 10.1021/acsami.9b18784
  • Peer Reviewed
• [Presentation] Ab initio study of the effect of molecular vibrations on the positron-binding to polyatomic molecules (2021)
  • Author(s): Masanori Tachikawa
  • Organizer: Yamada Conference LXXII: The 8th Asia-Pacific Conference on Few-Body Problems in Physics (APFB2020),
  • Int'l Joint Research / Invited
• [Presentation] 水素の量子効果を考慮した新しい第一原理計算手法の開発と応用 (2020)
  • Author(s): 立川仁典
  • Organizer: ナノ学会
  • Invited
• [Presentation] Theoretical study on substituent and solvent effects for nanocube formed with gear-shaped amphiphile molecules (2019)
  • Author(s): Masanori Tachikawa
  • Organizer: THAILAND-JAPAN Symposium in Chemistry
  • Int'l Joint Research / Invited
• [Presentation] Ab initio study of the effect of molecular vibrations on the positron-binding to polyatomic molecules (2019)
  • Author(s): Masanori Tachikawa
  • Organizer: The 23rd International Annual Symposium on Computational Science and Engineering (ANSCSE23)
  • Int'l Joint Research / Invited
• [Presentation] Path integral simulation for accurate calculation of hyperfine coupling constants of hydrogenated and muoniated molecules (2019)
  • Author(s): Masanori Tachikawa
  • Organizer: Isotopes 2019
  • Int'l Joint Research / Invited
• [Presentation] Ab initio study of the effect of molecular vibrations on the positron-binding to polyatomic molecules (2019)
  • Author(s): Masanori Tachikawa
  • Organizer: 15th International Workshop on Slow Positron Beam Techniques & Applications (SLOPOS-15)
  • Int'l Joint Research / Invited
• [Presentation] Path integral simulation for accurate calculation of hyperfine coupling constants of muoniated molecules (2019)
  • Author(s): Masanori Tachikawa
  • Organizer: Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC2019)
  • Int'l Joint Research / Invited
• [Remarks] 横浜市立大学量子物理化学研究室（立川・島崎・北グループ）
  • URL: http://www-user.yokohama-cu.ac.jp/~tachi/index.html
• [Remarks] 横浜市立大学量子物理化学研究室（立川・石元・北グループ）
  • URL: http://www-user.yokohama-cu.ac.jp/~tachi/index.html