| Haruyuki Nakano | Last modified date：2022.12.22 |
Graduate School
Undergraduate School
E-Mail *Since the e-mail address is not displayed in Internet Explorer, please use another web browser:Google Chrome, safari.
Homepage
https://kyushu-u.pure.elsevier.com/en/persons/haruyuki-nakano
Reseacher Profiling Tool Kyushu University Pure
http://ccl.scc.kyushu-u.ac.jp/
HP of Theoretical Chemistry Group .
Phone
092-802-4131
Academic Degree
Doctor of Science
Country of degree conferring institution (Overseas)
No
Field of Specialization
theoretical chemistry, quantum chemistry
ORCID(Open Researcher and Contributor ID)
0000-0002-7008-0312
Total Priod of education and research career in the foreign country
00years06months
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
1992.04Theoretical 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.
Works, Software and Database
| 1. | The General Atomic and Molecular Electronic Structure System (GAMESS) . |
| 2. | The GELLAN quantum chemistry program . |
| 3. | UTChem 2004. |
- Japanese Chemical Society
- Japan Society for Molecular Science
- Japan Society of Molecular Science
- The Chemical Society of Japan
Educational
Unauthorized reprint of the contents of this database is prohibited.