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 Born
November 21, 1943 in Suita, Osaka, Japan.
Professor
Editor
of Journal of Computational Chemistry
Email: hiroshi@sbchem.kyoto-u.ac.jp
WWW: http://quanta.synchem.kyoto-u.ac.jp/
Tel:
-81-75-383-2738
Fax: -81-75-383-2741
＊Department
of Synthetic Chemistry and Biological Chemistry, Graduate School of
Engineering,
Kyoto University, Kyoto-Daigaku-Katsura, Nishikyou-ku, 615-8510,
Japan
＊Fukui
Institute for Fundamental Chemistry, Kyoto University, 34-4
Takano-Nishihiraki-cho,
Sakyo-ku, Kyoto 606-8103, Japan
Author of:
About
300 research papers in theoretical chemistry and physics including
l
Cluster expansion of the wave
function. Excited states, H.
Nakatsuji, Chem. Phys. Lett. 59, 362 (1978).
l
SAC-CI method: Theoretical aspects
and some recent topics, H. Nakatsuji, in Computational chemistry - Reviews
of current trends, 2, 62 (1997).
l
Equation for the direct
determination of the density matrix, H. Nakatsuji, Phys. Rev. A14, 41
(1976).
l
Direct determination of the
quantum-mechanical density matrix using density equation, H. Nakatsuji and
K. Yasuda, Phys. Rev. Lett. 76, 1039 (1996).
l
Structure of the exact wave
function, H. Nakatsuji, J. Chem. Phys. 113, 2949 (2000).
l
Inverse Schrödinger equation and
the exact wave function, H. Nakatsuji, Phys. Rev. A, 65, 052122-1-15
(2002).
l
Electrostatic force theory for a
molecule and interacting molecules.
I. Concept and illustrative applications, H. Nakatsuji, J. Am. Chem.
Soc. 95, 345 (1973).
l
Common natures of the electron
cloud of the system undergoing change in nuclear configuration, H.
Nakatsuji, J. Am. Chem. Soc., 96, 24 (1974).
l
Dipped adcluster model for
chemisorptions and catalytic reactions on a metal surface, H. Nakatsuji, J.
Chem. Phys. 87, 4995 (1987).
l
Mechanism of the partial oxidation
of ethylene on an Ag surface: Dipped adcluster model study, H. Nakatsuji,
K. Ikeda, Y. Yamamoto, and H. Nakai, Surface Science, 384, 315 (1997).
l
Electronic mechanisms of metal
chemical shifts from ab initio theory, H. Nakatsuji, NATO ASI
series, C386, 263 (1993).
l
Spin-orbit effect on the magnetic
shielding constant using ab initio UHF method, H. Nakatsuji, H.
Takashima, M. Hada, Chem. Phys. Lett. 233, 95 (1995).
Important
Contributions:
Theory of
Excited Molecular Electronic Structure: SAC-CI method
(1978) is useful for studying singlet-to-septet ground and excited states
of organic and inorganic molecular systems and the energy gradient of each
state. It has been applied to fine spectroscopy, geometries and reactions
in excited states, surface photochemistry and molecular biology, and was
implemented in Gaussian 03.
Theory
for the Direct Determination of Density Matrix:
Density equation (1976) which is equivalent to the Schrödinger equation in
the density-matrix space was solved for real molecules using only density
matrix (1996). Variational principle for density matrix was formulated
using positive definite algorithm (2001).
Structure
of the Exact Wave Function and the Method of Solving the Schrödinger
Equation: Description of the exact wave
function with singles-and-doubles or even smaller number of variables is
shown possible, by providing iterative CI (ICI) and extended (or extreme)
coupled cluster formalisms (2000-2003).
Force Concept for
Molecular Geometry: Based on the electrostatic
(Hellmann-Feynman) theorem, a conceptual force model for molecular geometry
was developed (1973-74) and shown to be more useful than the VSEPR theory
and the Walsh model. Common behaviors of molecular electron density under
nuclear rearrangement process (like chemical reaction) were characterized.
Dipped Adcluster Model
(DAM) for Surface-Molecule Reactions: DAM
(1987) is a simple theoretical model of the electronic structure of the
adsorbate on a metal surface and includes the effects of electron transfer
and image force due to the bulk metal. DAM has been of crucial importance
for clarifying the mechanisms of various catalytic reactions. It also
describes the surface photochemistry of adsorbates in combination with the
SAC-CI method.
Electronic Mechanism and
Relativistic Effect in NMR Chemical Shifts:
Electronic mechanism of the metal chemical shift is an intrinsic property
of the resonant nucleus, characterized by its position in the periodic
table (1984-1993). Relativistic effects are of crucial importance for
molecules including heavy elements (1995-2003).
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