Theory of ultrafast process in chemical dynamics

2008 Fiscal Year Self-evaluation Report

• Project/Area Number: 18066004
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: The University of Tokyo
• Principal Investigator: TAKATSUKA Kazuo The University of Tokyo, 大学院・総合文化研究科, 教授 (70154797)
• Project Period (FY): 2006 – 2009
• Keywords: 化学反応論 / 超高速動力学 / レーザー化学 / 分子動力学

Research Abstract

アト秒時代に入りつつあるレーザー科学によって, 超高速化学反応の実験研究は新しい時代を迎えつつある. 我々は理論と計算により, この研究分野を先導する概念や考え方を提案する. 具体的には, (1)多体化学反応理論のための半古典力学理論の開発, (2)超高速化学反応の原子核運動の時間分解光電子分光法によるイメージングの理論, (3)超高速非断熱過程における原子核と電子波束の運動学, (4)非断熱速度過程の制御, (5)超高速化学反応のための遷移状態理論を超えた統計理論の構築, (6)動的電子論による化学反応理論の開発, などである.

Research Products

• [Journal Article] Nonemperical statistical theory for molecular evaporation from nonrigid clusters (2008)
  • Author(s): Mikiya Fujii and Kazuo Takatsuka
  • Journal Title: J. Chem. Phys. 128 Pages: 114318(15pages)
• [Journal Article] Finding periodic orbits of higher-dimensional flows by including tangential components of trajectory motion (2007)
  • Author(s): Yang Wei Koh and Kazuo Takatsuka
  • Journal Title: Phys. Rev E 76 Pages: 066205(13pages)
• [Journal Article] Temperature and heat capacity of atomic clusters as estimated in terms of kinetic-energy release of atomic evaporation (2007)
  • Author(s): Mikiya Fujii and Kazuo Takatsuka
  • Journal Title: J. Chem. Phys. 127 Pages: 204309(7pages)
• [Journal Article] Phase quantization of chaos in semiclassical regime (2007)
  • Author(s): Satoshi Takahashi and Kazuo Takatsuk
  • Journal Title: J. Chem. Phys. 127 Pages: 084112(13pages)
• [Journal Article] Generalization of classical mechanics for nuclear motions nonadiabatically coupled with electron wavepacket dynamics and in quantumclassical mixed representation (2007)
  • Author(s): Kazuo Takatsuka
  • Journal Title: J. Phys. Chem. A(Robert E. Wyatt Festshirift) 111 Pages: 10196-10204
• [Journal Article] Quantum wavepacket dynamics for timeresolved photoelectron spectroscopy of the NO2 conical intersection (2007)
  • Author(s): Yasuki Arasaki and Kazuo Takatsuka
  • Journal Title: Chem. Phys.(Special issue for Joern Manz) 338 Pages: 175-185
• [Journal Article] Statistical rate theory for unimolecular dissociation of non-rigid molecules: Applications to atomic and molecular (2007)
  • Author(s): Mikiya Fujii and Kazuo Takatsuka
  • Journal Title: J. Phys. Chem. A 111 Pages: 1389-1402
• [Presentation] Dynamics of Structural Isomerization and Evaporation of Isolated Small Atomic Clusters (2008)
  • Author(s): Kazuo Takatsuka
  • Organizer: ISSPIC XIV(XIV International Symposium on Small Particles and Inorganic Clusters)
  • Place of Presentation: Univ. of Valladolid, Spain
  • Year and Date: 20080915-19
• [Presentation] Dynamics and statistical theory for molecular evaporation from non-rigid clusters (2008)
  • Author(s): Mikiya Fujii and Kazuo Takatsuka
  • Organizer: ISSPIC XIV
  • Place of Presentation: Univ. of Valladolid、Spain
  • Year and Date: 20080915-19
• [Presentation] Nonadiabatic electron wavepacket dynamics of molecules in an intense optical field. An ab initio electronic state study (2008)
  • Author(s): 米原丈博, 高塚和夫
  • Organizer: 第11回理論化学討論会
  • Place of Presentation: 慶応義塾大学, 横浜
  • Year and Date: 20080522-24
• [Presentation] 非断熱電子波束動力学における原子核運動軌跡の自然分岐とentanglement (2008)
  • Author(s): 高塚和夫
  • Organizer: 第11回理論化学討論会
  • Place of Presentation: 慶応義塾大学, 横浜
  • Year and Date: 20080522-24
• [Presentation] NO2分子円錐交差での波束動力学の実時間観測 (2007)
  • Author(s): 新崎康樹, 高塚和夫
  • Organizer: 第1回分子科学討論会
  • Place of Presentation: 東北大学, 仙台
  • Year and Date: 20070917-20
• [Book] 化学結合論入門-量子論の基礎から学ぶ- (2007)
  • Author(s): 高塚和夫
  • Total Pages: 231
  • Publisher: 東京大学出版会
• [Remarks]
  • URL: http://mns2.c.u-tokyo.ac.jp