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Article Navigation >  Nuclear Physics Review  > 2005  >  22(4): 438-443

WANG Zhi-ping, ZHANG Feng-shou, ZHOU Hong-yu, ZENG Xiang-hua, GU Bin, ZHANG Wei, CHENG Wei. Structural and Vibrational Properties of Uracil and Hydrated Uracil[J]. Nuclear Physics Review, 2005, 22(4): 438-443. doi: 10.11804/NuclPhysRev.22.04.438
Citation: WANG Zhi-ping, ZHANG Feng-shou, ZHOU Hong-yu, ZENG Xiang-hua, GU Bin, ZHANG Wei, CHENG Wei. Structural and Vibrational Properties of Uracil and Hydrated Uracil[J]. Nuclear Physics Review, 2005, 22(4): 438-443. doi: 10.11804/NuclPhysRev.22.04.438
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Structural and Vibrational Properties of Uracil and Hydrated Uracil

doi: 10.11804/NuclPhysRev.22.04.438

  • 1 College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, Jiangsu, China; 2 The Key Laboratory of Beam Technology and Material Modification of Ministry of Education, Institute of Low Energy Nuclear Physics, Beijing Normal University, Beijing 100875, China; 3 Beijing Radiation Center, Beijing 100875, China; 4 Center of Theoretical Nuclear Physics, National Laboratory of Heavy Ion Accelerator of Lanzhou, Lanzhou 730000, China

  • Received Date: 1900-01-01
  • Rev Recd Date: 1900-01-01
  • Publish Date: 2005-12-20
  • Based on an ab initio calculation and a semiempirical method, the structural and vibrational frequencies of Uracil and hydrated Uracil are studied by using the Fourier transform of velocity autocorrelation function of trajectories of molecular dynamics simulations. The finite difference harmonic method is also used to assign the vibrational frequency of each mode. It is found the calculation frequencies are in good agreement with the experiment data. The structural and vibrational frequencies of Uracil in hydrated form is discussed.
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Structural and Vibrational Properties of Uracil and Hydrated Uracil

doi: 10.11804/NuclPhysRev.22.04.438
  • 1 College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, Jiangsu, China; 2 The Key Laboratory of Beam Technology and Material Modification of Ministry of Education, Institute of Low Energy Nuclear Physics, Beijing Normal University, Beijing 100875, China; 3 Beijing Radiation Center, Beijing 100875, China; 4 Center of Theoretical Nuclear Physics, National Laboratory of Heavy Ion Accelerator of Lanzhou, Lanzhou 730000, China
  • Received Date: 1900-01-01
  • Rev Recd Date: 1900-01-01
  • Publish Date: 2005-12-20

Abstract: Based on an ab initio calculation and a semiempirical method, the structural and vibrational frequencies of Uracil and hydrated Uracil are studied by using the Fourier transform of velocity autocorrelation function of trajectories of molecular dynamics simulations. The finite difference harmonic method is also used to assign the vibrational frequency of each mode. It is found the calculation frequencies are in good agreement with the experiment data. The structural and vibrational frequencies of Uracil in hydrated form is discussed.

WANG Zhi-ping, ZHANG Feng-shou, ZHOU Hong-yu, ZENG Xiang-hua, GU Bin, ZHANG Wei, CHENG Wei. Structural and Vibrational Properties of Uracil and Hydrated Uracil[J]. Nuclear Physics Review, 2005, 22(4): 438-443. doi: 10.11804/NuclPhysRev.22.04.438
Citation: WANG Zhi-ping, ZHANG Feng-shou, ZHOU Hong-yu, ZENG Xiang-hua, GU Bin, ZHANG Wei, CHENG Wei. Structural and Vibrational Properties of Uracil and Hydrated Uracil[J]. Nuclear Physics Review, 2005, 22(4): 438-443. doi: 10.11804/NuclPhysRev.22.04.438
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