| Haruyuki Nakano | Last modified date：2012.9.27 |
Graduate School
Undergraduate School
E-Mail
Phone
092-642-4256
Fax
092-642-4256
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
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
Membership in Academic Society
- theoretical studies on the electronic structure and chemical reactions of molecular systems
keyword : theoretical chemistry, quantum chemistry, electronic structure theory
1992.04.
Works, Software and Database
| 1. | The General Atomic and Molecular Electronic Structure System (GAMESS) . |
| 2. | The GELLAN quantum chemistry program . |
| 3. | UTChem 2004. |
- Japan Society of Molecular Science
- The Chemical Society of Japan
Educational
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