科研之友
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摘要
Quantum nuclear zero-point motions in solid H-2 and D-2 under pressure are investigated at 80 K up to 160 GPa by first-principles path-integral molecular dynamics calculations. Molecular orientations are well defined in phase II of D-2, while solid H-2 exhibits large and very asymmetric angular quantum fluctuations in this phase, with possible rotation in the (bc) plane, making it difficult to associate a well-identified single classical structure. The mechanism for the transition to phase III is also described. Existing structural data support this microscopic interpretation.
- 出版日期2012-10-9
- 单位中国地震局
