Calculated properties of P2, P4, and of closed‐shell clusters up to P18
作者： Marco Häser , Oliver Treutler
DOI: 10.1063/1.468552
关键词:
摘要: The thermodynamic stabilities of the most stable even‐membered and electrically neutral molecules (clusters) phosphorus P2 through P18 are calculated in high accuracy. larger clusters Pn, n≳4, turn out to be unstable at elevated temperatures, but thermodynamically with respect decay into P4 low temperatures. To aid an experimental identification such clusters, vibrational frequencies, ionization potentials, electronic excitation energies supplied. As a side result we find equilibrium bond length substantially shorter (below 220 pm) than established value r0=222.28±0.05 pm.
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