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Joint Theoretical Study on Quantum Rate Processes

Research Project

Project/Area Number 11694060
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionThe University of Tokyo

Principal Investigator

YAMASHITA Koichi  Graduate School Of Engineering, The University of Tokyo, Professor, 大学院・工学系研究科, 教授 (40175659)

Co-Investigator(Kenkyū-buntansha) NAKAJIMA Tohru  Graduate School Of Engineering, The University of Tokyo, Research Associate, 大学院・工学系研究科, 助手 (70292779)
Project Period (FY) 1999 – 2000
Project Status Completed (Fiscal Year 2001)
Budget Amount *help
¥4,200,000 (Direct Cost: ¥4,200,000)
Fiscal Year 2000: ¥2,000,000 (Direct Cost: ¥2,000,000)
Fiscal Year 1999: ¥2,200,000 (Direct Cost: ¥2,200,000)
Keywordsquantum rate constant / flux correlation function / potential surface / dividing surface / reaction channel / diffusion process / reaction rate / time-development / 量子トンネル / 量子非断熱 / 量子波束法 / 経路積分法 / オゾン分解反応 / 大気光反応 / 量子速度過程 / 反応速度素過程 / オゾン分解過程
Research Abstract

We have employed a flux-flux cross-correlation function approach (CCFA) to calculate the quantum thermal rate constants of reactions for which an auto-correlation function, approach (ACFA) is not adequate. In the former approach, two dividing surfaces partition a system into three regions, while in the latter approach, two channels are defined by a dividing surface. Therefore, the CCFA method is appropriate for multi-channel reactions. In this paper, we show the efficiency of the CCFA to multi-channel reactions, and extend it to surface reactions, where there are an infinite number of localized channels. For example, we have adapted a model that forms a stable complex in a well between two barriers, and have investigated the self-diffusion of a hydrogen atom on a Cu(111) surface. In the former reaction, in addition to defining the complex channel, the cross-correlation function can avoid the oscillations seen in the ACFA. In the latter reaction, we introduce closed dividing surfaces that subdivide the potential energy surface for each channel. The combination of closed dividing surfaces and the CCFA provides well-defined rate constants for both single and multi-hopping rates.

Report

(3 results)
  • 2001 Final Research Report Summary
  • 2000 Annual Research Report
  • 1999 Annual Research Report
  • Research Products

    (18 results)

All Other

All Publications (18 results)

  • [Publications] Mishima, Yamashita: "A Theoretical Study on Chirped Coherent Raman Spectroscopy"J. Phys. Chem.. A105. 2867-2878 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Abe, Yamashita: "Theoretical Study on the Photo-Stimulated Desorption of Xe from an Oxidized Si(OO1) Surface"Chem. Phys. Lett.. 343. 143-150 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Manz, Naundorf, Yamashita, Zhao: "Quantum Model Simulation of Complete S0->S1 Population Transfer by Means of Intense Laser Pulses with Opposite Chirp"J. Chem. Phys.. 113. 8969-8980 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Nakayama, Yamashita: "Theoretical Study on the Structure of Na+-doped Helium Clusters : Path Integral Monte Carlo Calculations"J. Chem. Phys.. 112. 10966-10975 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Nakayama, Yamashita: "Path Integral Monte Carlo Study on the Structure and Absorption Spectra of Alkali Atoms(Li, Na, K)Attached to Superfluid Helium Cluster"J. Chem. Phys.. 114. 780-791 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Mishima, Yamashita: "A Theoretical Study on Quantum Control of Photodissociation and Photodesorption Dynamics by Femtosecond Chirped Laser Pulses"J. Chem. Phys.. 110. 7756-7769 (1999)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Mishima and K. Yamashita: "A Theoretical Study on Chirped Coherent Raman Spectroscopy"J. Phys. Chem.. A105. 2867-2878 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A. Abe and K. Yamashita: "Theoretical Study on the Photo-Stimulated Desorption of Xe from an Oxidized Si(001) Surface"Chem. Phys. Lett.. 343. 143-150 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A. Nakayama and K. Yamashita: "Theoretical Study on the Structure of Na^+-doped Helium Clusters: Path Integral Monte Carlo Calculations"J. Chem. Phys.. 112. 10966-10975 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] J. Manz, H. Naundorf, K. Yamashita and Y. Zhao: "Quantum Model Simulation of Complete S0→S1 Population Transfer by Means of Intense Laser Pulses with Opposite Chirp"J. Chem. Phys.. 113. 8969-8980 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A. Nakayama and K. Yamashita: "Path Integral Monte Carlo Study on the Structure and Absorption Spectra of Alkali Atoms (Li, Na, K.) Attached to Superfluid Helium Clusters"J. Chem. Phys.. 114. 780-791 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Mishima and K. Yamashita: "A Theoretical Study on quantum Control of Photodissociation and Photodesorption Dynamics by Femtosecond Chirped Laser Pulses"J. Chem. Phys.. 110. 7756-7769 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] 中島,田中,山下: "A theoretical study of aluminium chemical vapour deposition using dimethylaluminium hydride"Surface Science. 444. 99-112 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] 中山,山下: "Theoretical study on the structure of Na^+-doped helium clusters : Path integral Monte Carlo calculations"Journal of Chemical Physics. 112・24. 10966-10975 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] J.Manz,H.Naundorf,山下,Y.Zao: "Quantum model simulation of complete So→Si population transfer by means of intense laser pulses with opposite chirp"Journal of Chemical Physics. 113・20. 8969-8980 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] 中山,山下: "Path integral Monte Carlo study on the struture and absorption spectra of alkali atoms (Li,Na,K) attached to superfluid helium clusters"Journal of Chemical Physics. 114・2. 780-791 (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] 大脇,亀谷,山下: "Electric Field Effects on the Adsorption, Charge Transfer and Vibrational state at Metal Electrodes : A DFT study"Bulletine of Chemical Society of Japan. (印刷中). (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] 大脇,山下: "A DFT study of Electric Field Effects in Proton Transfer Reactions at H^+(H_2O)_2/Pt (111) and Ag (111)"Journal of Electroanalytical Chemistry. (印刷中). (2001)

    • Related Report
      2000 Annual Research Report

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Published: 1999-04-01   Modified: 2016-04-21  

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