Ab initio simulation of matrix-isolation vibrational spectroscopy
| Project/Area Number |
23655001
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Hokkaido University |
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Principal Investigator |
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| Co-Investigator(Renkei-kenkyūsha) |
NORO Takeshi 北海道大学, 大学院・理学研究院, 准教授 (50125340)
NAKAYAMA Akira 北海道大学, 大学院・理学研究院, 助教 (10422007)
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| Project Period (FY) |
2011 – 2012
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| Project Status |
Completed (Fiscal Year 2012)
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| Budget Amount *help |
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2012: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Fiscal Year 2011: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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| Keywords | マトリックス効果 / 希ガスマトリックス / 振動分光 / 非調和効果 / 量子古典混合 / Abinitio / モンテカルロ / 希ガス化合物 / ab initio |
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| Research Abstract |
We have developed a computational scheme to investigate the vibrational shift of a target molecule embedded in noble-gas matrix environments in the framework of the mixed quantum-classical simulations. The high-level ab initio calculations were carried out to determine the interaction potential needed to construct the total potential of the system, and the Monte Carlo simulations were performed using this potential in order to obtain vibrational spectra in the presence of surrounding noble-gas atoms. The vibrational shifts of NgBeO (Ng=Ar, Xe) and HXeCl in various noble-gas matrices were investigated and the origin of the spectral shifts were discussed in detail. From this work, it was shown that the explicit treatment of the surrounding noble-gas atoms is essential to reproduce the experimentally observed vibrational shifts.
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Report
(3 results)
Research Products
(50 results)
