Kyushu University Academic Staff Educational and Research Activities Database
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Haruyuki Nakano Last modified date:2018.06.27

Professor / interdisciplinary chemistry
Department of Chemistry
Faculty of Sciences


Graduate School
Undergraduate School


E-Mail
Homepage
http://ccl.scc.kyushu-u.ac.jp/
HP of Theoretical Chemistry Group .
Phone
092-802-4131
Academic Degree
Doctor of Science
Field of Specialization
theoretical chemistry, quantum chemistry
Outline Activities
Research Overview
1. Electronic structure theory of molecular systems
(i) MC-QDPT2,3 -- MC-SCF reference quasi-degenerate perturbation theory
QCAS-QDPT (MC-QDPT with QCAS reference functions)31
SPS-QDPT
GMC-QDPT
(ii) Energy gradient method for MC-QDPT
(iii) New MC-SCF methods
QCAS-SCF (Quasi-Complete Active Space Self-Consistent Field) method
SPS-SCF
GMC-SCF
(iv) Multireference PT with optimized partioning (MROPT)
2. New valence-bond picture extracted from modern ab initio MO wavefunctions
(i) CAS-VB method -- Complete active space valence bond method
(ii) Application of CAS-VB to chemical reactions
3. Application of many electron theory to molecular electronic states, molecular structures, and chemical reactions
(i)Excitation spectra of pi-conjugate systems
Five-membered compounds: CP, pyrrole, and furan
Polyenes: Which is the lowest excited states, 1B1u or 2Ag?
Polyacenes: excitation spectra of benzene, naphtalene, etc.
(ii) Potential energy surfaces
Very accurate (< 1 kcal/mol) description of barrier height of H2O -> H2 + CO reaction
What is the mechanism of ring opening of silacyclobutane?
Potential energy surface of FeCO+
(iii) Electronic structre of some lanthanide compounds and theoretical design of multiply charged anions
4. Colaboration with experimentalists
(i) Fluorescence and photoinversion reactions in solutions of chiral diaryl sulfoxides with various sizes of aromatic rings
(ii) Synthesis, Structure, and Reactions of (Acylimino)triaryl-lambda5-bismuthanes: First Comparative Study of the (Acylimino)pnictorane Series
Research
Research Interests
  • theoretical studies on the electronic structure and chemical reactions of molecular systems
    keyword : theoretical chemistry, quantum chemistry, electronic structure theory
    1992.04Theoretical study for the electronic structure and chemical reaction of molecular systems.
  • relativistic electronic structure theory
    keyword : relativistic effect
    2003.04Theoretical study for the electronic structure and chemical reaction of molecular systems.
  • theoretical studies on the electronic structure and chemical reactions of quasidegenerate systems in solutions
    keyword : quasidegenerate system, solvent effect
    2008.04Theoretical study for the electronic structure and chemical reaction of molecular systems.
Academic Activities
Works, Software and Database
1. The General Atomic and Molecular Electronic Structure System (GAMESS)
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2. The GELLAN quantum chemistry program
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3. UTChem 2004.
Membership in Academic Society
  • Japan Society of Theoretical Chemistry
  • Japan Society of Molecular Science
  • The Chemical Society of Japan
Educational
Educational Activities
2003- Quantum Chemistry III (at School of Science)
2004- Information Science (at School of Science)
2003- Advanced Quantum Chemistry III (at Graduate School of Science)