2002 Fiscal Year Final Research Report Summary
Quantum dynamics studies of chemical reactions
| Project/Area Number |
12440162
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | KYOTO UNIVERSITY |
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Principal Investigator |
KATO Shigeki Kyoto University, Professor, 大学院・理学研究科, 教授 (20113425)
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| Project Period (FY) |
2000 – 2002
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| Keywords | chemical reaction / potential energy surfaces / quantum dynamics / photo-dissociation |
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| Research Abstract |
We carried out ab initio electronic structure and quantum dynamics calculations for the dissociative attachment process of electron to H_3^+, unimolecular reactions of H_2CO, and photo-dissociation dynamics of NOCI in the UV region. We developed an effective Hamiltonian for describing the quantum dynamics of H_3 Rydberg states and the relaxation dynamics of highly excited Rydberg Etatesleading to the dissociation channel swasexamined.
A global potential energy function of H_2CO, which can describe both the molecular dissociative and isomerization channels, was constructed and the cumulative reaction probabilities of these channels were calculated with using the Watson Hamiltonian. An efficient algorithm was devised to treat the vibrational angular momentum term. For NOCI, analytical potential functions for seven states were constructed based on MRCI calculations and the quantum dynamics calculations were carried out to obtain the electronic and Raman spectral profiles as well as a full list of vibrational states on the ground state surface. We also examined the photo-dissociation dynamics at A band region and explain many experimental findings in a consistent way.
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