- 期刊
- OpenAccess
Quantum Crystal Calculation for Solid Molecular Hydrogen
並列摘要
The quasicrystal approximation of Woo and Massey is employed to compute the ground state energy of solid molecular hydrogen using (i) a Lennard-Jones 6-12 potential, and (ii) a Buckingham exp-6 potential. The densities considered range from 2.67 x 10^(-2) to 5.57 ~ 10^(-2)Å^(-3), corresponding to pressures up to about 20 kbar: Results obtained with the exp-6 potential are in good agreement with the earlier work of Krumhansl and Wu, even through the present work is carried out using a more rapidly convergent cluster expansion procedure. This suggests that short-range correlations become ineffectual at high densities, rendering the solid more Hartree than quantum, as was first suggested by Krumhansl. Results obtained with the Lennard-Jones potential are in substantially better quantitative agreement with experiment.
並列關鍵字
無資料延伸閱讀
- 殷智謙（2012）。Quantum Chemistry Calculated to Non-covalent bonding and Molecular Dynamics Simulation of liquid Chloroform〔碩士論文，國立臺灣大學〕。華藝線上圖書館。https://doi.org/10.6342/NTU.2012.02859
- JEROME, J. W. (1995). Classical and Quantum Hydrodynamic Device Models and Energy Transport. VLSI Design, 1995(), 99-100. https://doi.org/10.1155/1995/38720
- 陳育德（2011）。Quantum Chemistry Calculated Intermolecular Interaction and Molecular Dynamics Simulation of Water and Methane〔碩士論文，國立臺灣大學〕。華藝線上圖書館。https://doi.org/10.6342/NTU.2011.02524
- 郭東鈞、唐宥慈、鄭沐政（2020）。How to Apply Quantum Mechanical Simulations to Study Electrochemical Catalysis。化學，78(2)，95-108。https://doi.org/10.6623/chem.202006_78(2).002
- 何彥慶（2016）。Quantum Chemistry Calculated Intermolecular Interaction and Molecular Dynamics Simulation of Cyclopropane〔碩士論文，國立臺灣大學〕。華藝線上圖書館。https://doi.org/10.6342/NTU201603785