Development of anharmonic vibrational state theory based on quantum Monte Carlo method and applications to the binding of a positron to non-polar molecule
| Project/Area Number |
24750022
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Yokohama City University |
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Principal Investigator |
KITA Yukiumi 横浜市立大学, 生命ナノシステム科学研究科, 助教 (40453047)
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| Project Period (FY) |
2012-04-01 – 2014-03-31
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| Project Status |
Completed (Fiscal Year 2013)
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| Budget Amount *help |
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2013: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2012: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
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| Keywords | 陽電子 / 陽電子親和力 / 無極性分子 / 分子振動 / 振動フェッシュバッハ共鳴 / 量子モンテカルロ法 / 振動励起状態 |
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| Research Abstract |
In order to elucidate the mechanism of the binding of a positron to non-polar molecules, we have developed a new anharmonic vibrational state theory based on quantum Monte Carlo method, and have applied our theory together with ab initio multi-component molecular orbital theory to non-polar carbon disulfide (CS2) molecule as well as some polar molecules such as hydrogen cyanide (HCN) and formaldehyde (H2CO) molecules. Analyzing vibrational averaged positron affinities, which is the binding energy of a positron to molecules including the effect of molecular vibration, we found that the vibrational excitations of the CH stretching modes for HCN molecule, CO stretching modes for H2CO molecule, and anti-symmetric stretching modes for CS2 molecule enhance the PA value compared to that of the vibrational ground state. We confirmed that for all molecules the PA variation arises from the variation of permanent dipole moment and dipole-polarizability at each vibrational state.
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Report
(3 results)
Research Products
(34 results)
