Molecular Physical Chemistry for Molecular Design and Reaction Control

用于分子设计和反应控制的分子物理化学

• 批准号: 10185101
• 负责人: HIRAO Kimihiko
• 金额: $ 90.94万
• 依托单位: The University of Tokyo
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research on Priority Areas (A)
• 财政年份: 1998
• 资助国家: 日本
• 起止时间: 1998 至 2001
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-10185101/
• 关键词: Molecular Physical Chemistry; Theoretical Chemistry; Electronic structure theory; Reaction dynamics; Molecular design; Reaction control

The purpose of the present project is to develop a new research area called molecular physical chemistry by theoretical chemistry in collaboration with experimental chemistry. We are aiming at the molecular design and the control of chemical reactions leaded by theoretical chemistry. We continued, our research in the following four directions : (I) development' of new ab initio electronic structure theory and simulations, (ii) application and development of reaction dynamics, (iii) designing of new molecular systems with functionarls, and (iv) control of chemical reactions using computational chemistry. We have enjoyed good progress in each of the above areas. We are very excited about our discoveries of new theory and new chemistry and we would like to share this, enthusiasm with others. We also organized two international symposiums during the research period.

本项目的目的是通过与实验化学合作，通过理论化学来开发一个新的研究领域，称为分子物理化学。我们的目标是分子设计和由理论化学导致的化学反应的控制。我们继续在以下四个方向上继续进行研究：（i）从头开始电子结构理论和仿真的开发，（ii）反应动力学的应用和开发，（iii）使用功能方面的新分子系统设计，以及（iv）使用计算化学的化学反应控制化学反应。我们在上述每个领域都取得了良好的进步。我们对我们对新理论和新化学的发现感到非常兴奋，我们想与他人分享这一点。在研究期间，我们还组织了两次国际研讨会。

项目成果

T. Yanai, T. Nakajima, Y. Ishikawa, and K. Hirao: "A new congputational scheme for the Dirac-Hartree-Fock method employing an effcient integral algorithm"J. Chem. Phys.. 114. 6525-6538 (2001)

T. Yanai、T. Nakajima、Y. Ishikawa 和 K. Hirao：“采用高效积分算法的 Dirac-Hartree-Fock 方法的新计算方案”J.

Suumu Yanagisawa, Takao Tsuneda, Kimihiko Hirao: "An investigation of detsity functionals ; the second-and third-row transition metal calculations"J. Comput. Chem.. 22. 1995-2009 (2001)

Suumu Yanagisawa、Takao Tsuneda、Kimihiko Hirao：“对 detsity 泛函的研究；第二行和第三行过渡金属计算”J.

K.Taktsuka: "Concept of Inter-basin Mixing and Extension of the Liapunov Exponent in Multiple Potentioal-basin Dynamics sa Structural Isomerizaytion of Clusters" J.Chem.Phys.(in press).

K.Taktsuka：“多势盆地动力学中团簇结构异构化中盆地间混合和李雅普诺夫指数扩展的概念”J.Chem.Phys.（出版中）。

Takashi Tsushiya, Minori Abe, Tkahito Nakajima, K.Hirao: "Accurate relativistic Gaussian basis sets for H through Lr determined by atomic SCF calculations with the third-order Douglas-Kiroll approximation"J. Chem. Phys.. 115. 4463-4472 (2001)

Takashi Tsushiya、Minori Abe、Tkahito Nakajima、K.Hirao：“通过三阶 Douglas-Kiroll 近似的原子 SCF 计算确定 H 到 Lr 的精确相对论高斯基组”J。

T.Nakajima: "A new relativistic theory:A relativistic scheme by the elimination of small components(RESC)" Chem.Phys.Lett.(in press).

T.Nakajima：“一种新的相对论理论：消除小成分的相对论方案（RESC）”Chem.Phys.Lett.（正在出版）。