| Project/Area Number |
11166270
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas (A)
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | National Institution for Academic Degrees (2001)
Hiroshima University (2000)
Okazaki National Research Institutes (1999) |
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Principal Investigator |
IWATA Suehiro Faculty of University Evaluation and Researeh, Profeseor, 構・評価研究部, 教授 (20087505)
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| Co-Investigator(Kenkyū-buntansha) |
SAITO Ko Univ. Hiroshima, Graduate School of Science, Professor, 理学研究科, 教授 (00033853)
池上 努 岡崎国立共同研究機構, 分子科学研究所, 助手 (80245612)
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| Project Period (FY) |
1999 – 2001
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| Project Status |
Completed (Fiscal Year 2001)
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| Budget Amount *help |
¥18,000,000 (Direct Cost: ¥18,000,000)
Fiscal Year 2001: ¥5,000,000 (Direct Cost: ¥5,000,000)
Fiscal Year 2000: ¥11,500,000 (Direct Cost: ¥11,500,000)
Fiscal Year 1999: ¥1,500,000 (Direct Cost: ¥1,500,000)
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| Keywords | carbon monoxide / vibration rotation spectra / water cluster anion / group 1 metal atom / hydroxyl radical / hydrocarbon / basis set superposition error / perturbation theory / 量子化学計算 / 飽和炭化水素 / イソプレン / 一酸化窒素 / オキソニウム / 水和クラスター / 計算化学 / 理論化学 / 遷移確率 / 大気化学 / 揮発性有機化合物 |
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| Research Abstract |
Computational chemistry now not only helps to analyze the experimental data but also provides original data and information on chemical and physical problems. The atmospheres of the earth, the sun and planets consist mostly of simple molecules. The molecular species involved in the chemical processes in the troposphere and stratosphere of the earth are also not large molecules except for biological substances. Therefore, computational chemistry has a extremely large potentiality in the research of the atmospheric environment. Lt is, however, not much explored yet. Under this project, we have studied the following subjects to demonstrate it.
1) Accurate calculations of some spectroscopic properties of the basic molecules such as N_2 and CO.
2) Structures and spectroscopic characteristics of water cluster anions and hydrated group 1 metal clusters. The finding of a new type of bonding, electron-hydrogen bond.
3) The reactions of saturated hydrocarbons with a hydroxyl radical.
4)A series of reactions initiated by the reaction of isoprene with a hydroxyl rqadical.
5) The formation reactions of H_3O^+ at the D region of the ionosphere.
6) The development of the BSSE free molecular orbital theories with projection operator formalism.
7) Structures and stability of a Group 1 metal ion solvated with rare gas atoms.
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