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Theoretical study of the H/D isotope effects on the binding of a positron to polyatomic molecules

Research Project

Project/Area Number 26410020
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionYokohama City University

Principal Investigator

Kita Yukiumi  横浜市立大学, 生命ナノシステム科学研究科(八景キャンパス), 准教授 (40453047)

Co-Investigator(Renkei-kenkyūsha) TACHIKAWA Masanori  横浜市立大学, 生命ナノシステム科学研究科, 教授 (00267410)
Research Collaborator TAKEDA Yu  横浜市立大学, 生命ナノシステム科学研究科
FUJIOKA Osamu  横浜市立大学, 生命ナノシステム科学研究科
NAKAYAMA Ryota  横浜市立大学, 生命ナノシステム科学研究科
URAKAWA Umihiro  横浜市立大学, 生命ナノシステム科学研究科
Project Period (FY) 2014-04-01 – 2017-03-31
Project Status Completed (Fiscal Year 2016)
Budget Amount *help
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2016: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2015: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2014: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
Keywords陽電子 / 陽電子親和力 / H/D同位体効果 / 振動励起 / 量子モンテカルロ法
Outline of Final Research Achievements

In order to elucidate the mechanism of H/D isotope effect on the binding of a positron to polyatomic molecules theoretically, we have developed a new anharmonic vibrational state theory based on quantum Monte Carlo method, and have applied our theory to the hydrogen cyanide and formaldehyde molecules. Analyzing positron affinities (PA), which is the binding energy of a positron to molecules, at vibrational excited states, we found (i) a negative H/D isotope shift on the PA value for hydrogen cyanide molecule, and (ii) a positive H/D isotope shift for formaldehyde molecule. We also confirmed that the physical origin of such isotope effects is mainly the change in the permanent dipole moments by vibrational excitations.

Report

(4 results)
  • 2016 Annual Research Report   Final Research Report ( PDF )
  • 2015 Research-status Report
  • 2014 Research-status Report
  • Research Products

    (27 results)

All 2017 2016 2015 2014 Other

All Journal Article (6 results) (of which Peer Reviewed: 5 results,  Acknowledgement Compliant: 3 results) Presentation (15 results) (of which Int'l Joint Research: 4 results,  Invited: 1 results) Remarks (3 results) Funded Workshop (3 results)

  • [Journal Article] Effects of vibrational anharmonicity and inter-mode couplings on the binding energy of a positron to molecules2017

    • Author(s)
      Yukiumi Kita and Masanori Tachikawa
    • Journal Title

      Journal of Physics

      Volume: 791

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule2017

    • Author(s)
      Toshiyuki Takayanagi, Kento Suzuki, Takahiko Yoshida, Yukiumi Kita, Masanori Tachikawa
    • Journal Title

      Chem. Phys. Lett.

      Volume: 675 Pages: 118-123

    • DOI

      10.1016/j.cplett.2017.03.025

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 原子・分子の陽電子束縛機構と対消滅機構解明のための高精度第一原理計算2016

    • Author(s)
      立川仁典、北幸海、小山田隆行
    • Journal Title

      陽電子科学

      Volume: 7 Pages: 41-51

    • NAID

      40020940531

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical study of a positron-attachment to vibrational excited states for non-polar carbon disulfide molecule2016

    • Author(s)
      Yu TAKEDA, Yukiumi KITA, and Masanori TACHIKAWA
    • Journal Title

      European Physical Journal D

      Volume: 印刷中

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] A Large-scale Parallel Computation for Vibrational State Analysis Based on Quantum Monte Carlo method2015

    • Author(s)
      Ryota Nakayama, Osamu Fujioka, Yukiumi Kita, and Masanori Tachikawa
    • Journal Title

      TSUBAME e-Science Journal

      Volume: 13 Pages: 7-12

    • NAID

      40020389125

    • Related Report
      2014 Research-status Report
    • Acknowledgement Compliant
  • [Journal Article] Theoretical prediction of the binding of a positron to a formaldehyde molecule using a first-principles calculation2014

    • Author(s)
      Yurika Yamada, Yukiumi Kita, and Masanori Tachikawa
    • Journal Title

      Phys. Rev. A

      Volume: 89, 062711 Issue: 6 Pages: 5-5

    • DOI

      10.1103/physreva.89.062711

    • Related Report
      2014 Research-status Report
    • Peer Reviewed
  • [Presentation] 多原子分子の陽電子親和力に対するH/D同位体効果の理論的解析2017

    • Author(s)
      浦川海尋、北幸海、立川仁典
    • Organizer
      日本化学会 第97春季年会 (2017)
    • Place of Presentation
      慶応大学
    • Year and Date
      2017-03-16
    • Related Report
      2016 Annual Research Report
  • [Presentation] シアン化水素における陽電子親和力の H/D 同位体効果の理論的解明2016

    • Author(s)
      浦川海尋、北幸海、立川仁典
    • Organizer
      第10回分子科学討論会2016神戸
    • Place of Presentation
      神戸
    • Year and Date
      2016-09-13
    • Related Report
      2016 Annual Research Report
  • [Presentation] トリフルオロ酢酸の水素核磁気遮蔽定数に関する分子振動と温度の寄与を含めた理論的研究2016

    • Author(s)
      渡邊佳晶、北幸海、立川仁典
    • Organizer
      第10回分子科学討論会2016神戸
    • Place of Presentation
      神戸
    • Year and Date
      2016-09-13
    • Related Report
      2016 Annual Research Report
  • [Presentation] Theoretical analysis for stable structures of atmospheric ion NO3-(HNO3)2 and its water cluster2016

    • Author(s)
      Yukiumi Kita, Atsuko Ueda, Masanori Tachikawa
    • Organizer
      Twenty-first International Workshop on Quantum Systems in Chemistry, Physics, and Biology
    • Place of Presentation
      Vancouver, BC, Canada
    • Year and Date
      2016-07-02
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 陽電子化合物の第一原理計算におけるモデルポテンシャルの実装2016

    • Author(s)
      武田湧,小山田隆行,北幸海,立川仁典
    • Organizer
      日本物理学会 第71回年次大会
    • Place of Presentation
      東北学院大学
    • Year and Date
      2016-03-19
    • Related Report
      2015 Research-status Report
  • [Presentation] シアン化水素における陽電子親和力の H/D 同位体効果の理論的解明2015

    • Author(s)
      浦川海尋、北幸海、立川仁典
    • Organizer
      第9回分子科学討論会2015東京
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-09-16
    • Related Report
      2015 Research-status Report
  • [Presentation] Anharmonic vibrational state analyses of polyatomic molecules with quantum Monte Carlo method2015

    • Author(s)
      Y. Kita, O. Fujioka, and M. Tachikawa
    • Organizer
      Twentieth International Workshop on Quantum Systems in Chemistry, Physics and Biology
    • Place of Presentation
      Varna, Bulgaria
    • Year and Date
      2015-09-14
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Theoretical study of the effect of molecular vibrations on the positron binding to polyatomic molecules with multi-component molecular orbital and quantum Monte Carlo methods2015

    • Author(s)
      Yukiumi Kita, Yurika Yamada, Masanori Tachikawa
    • Organizer
      XXIX INTERNATIONAL CONFERENCE on Photonic, Electronic and Atomic Collisions
    • Place of Presentation
      Toledo, Spain
    • Year and Date
      2015-07-22
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Theoretical study of the effect of molecular vibrations on the positron binding to polyatomic molecules with multi-component molecular orbital and quantum Monte Carlo methods2015

    • Author(s)
      Yukiumi Kita, Yurika Yamada, Masanori Tachikawa
    • Organizer
      XVIII International Workshop on Low-Energy Positron and Positronium Physics
    • Place of Presentation
      Lisbon, Portugal
    • Year and Date
      2015-07-16
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] シアン化水素における陽電子親和力の H/D 同位体効果の理論的解明2015

    • Author(s)
      浦川海尋、北幸海、立川仁典
    • Organizer
      日本コンピュータ化学会2015春季年会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2015-05-28
    • Related Report
      2015 Research-status Report
  • [Presentation] Theoretical study of the effect of molecular vibrations on the positron binding to polyatomic molecules with multi-component molecular orbital and quantum Monte Carlo methods2014

    • Author(s)
      Yukiumi Kita, Masanori Tachikawa
    • Organizer
      XIXth International Workshop on Quantum Systems in Chemistry, Physics and Biology
    • Place of Presentation
      Tamsui, Taiwan
    • Year and Date
      2014-11-11 – 2014-11-17
    • Related Report
      2014 Research-status Report
  • [Presentation] The effect of molecular vibrations on the binding of a positron to polyatomic molecules: theoretical study with multi-component molecular orbital and quantum Monte Carlo methods2014

    • Author(s)
      Yukiumi Kita
    • Organizer
      Vibrational enhancement of positron affinities of polyatomic molecules: theoretical study with multi-component molecular orbital and quantum Monte Carlo methods
    • Place of Presentation
      Hanoi, Vietnam
    • Year and Date
      2014-11-07 – 2014-11-09
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] Theoretical investigation of the effect of molecular vibrations on the binding of a positron to polyatomic molecules2014

    • Author(s)
      Yukiumi Kita, Masanori Tachikawa
    • Organizer
      10th Congress of the World Association of Theoretical and Computational Chemists
    • Place of Presentation
      Santiago, Chile
    • Year and Date
      2014-10-05 – 2014-10-10
    • Related Report
      2014 Research-status Report
  • [Presentation] Vibrational enhancement of positron affinities of polyatomic molecules: theoretical study with multi-component molecular orbital and quantum Monte Carlo methods2014

    • Author(s)
      Yukiumi Kita, Masanori Tachikawa
    • Organizer
      9th Congress on Electronic Structure: Principles and Applications
    • Place of Presentation
      Badajoz, Spain
    • Year and Date
      2014-07-02 – 2014-07-04
    • Related Report
      2014 Research-status Report
  • [Presentation] The effect of molecular vibrations on the binding of a positron to polyatomic molecules2014

    • Author(s)
      Yukiumi Kita and Masanori Tachikawa
    • Organizer
      5th French-Japanese Workshop on Computational Methods in Chemist
    • Place of Presentation
      Strasbourg, France
    • Year and Date
      2014-06-30 – 2014-07-01
    • Related Report
      2014 Research-status Report
  • [Remarks] 横浜市立大学量子物理化学研究室

    • URL

      http://www-user.yokohama-cu.ac.jp/~tachi/

    • Related Report
      2016 Annual Research Report
  • [Remarks] 立川・北研ホームページ

    • URL

      http://www-user.yokohama-cu.ac.jp/~tachi/

    • Related Report
      2015 Research-status Report
  • [Remarks] 量子物理化学研究室ホームページ

    • URL

      http://www-user.yokohama-cu.ac.jp/~tachi/

    • Related Report
      2014 Research-status Report
  • [Funded Workshop] Twentieth International Workshop on Quantum Systems in Chemistry, Physics and Biology2015

    • Place of Presentation
      Varna, Bulgaria
    • Year and Date
      2015-09-14
    • Related Report
      2015 Research-status Report
  • [Funded Workshop] XXIX INTERNATIONAL CONFERENCE on Photonic, Electronic and Atomic Collisions2015

    • Place of Presentation
      Toledo, Spain
    • Year and Date
      2015-07-22
    • Related Report
      2015 Research-status Report
  • [Funded Workshop] XVIII International Workshop on Low-Energy Positron and Positronium Physics2015

    • Place of Presentation
      Lisbon, Portugal
    • Year and Date
      2015-07-16
    • Related Report
      2015 Research-status Report

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Published: 2014-04-04   Modified: 2018-03-22  

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