Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides

作者：Kita Yukiumi^*; Maezono Ryo; Tachikawa Masanori; Towler Mike D; Needs Richard J

来源：Journal of Chemical Physics, 2011, 135(5): 054108.

DOI：10.1063/1.3620151

• ab initio calculations
• molecular moments
• molecule-positron collisions
• Monte Carlo methods
• positron impact excitation
• potassium compounds
• quantum theory
• sodium compounds

Quantum Monte Carlo methods are used to investigate the binding of a positron to the alkali-metal hydrides, XH (X = Na and K). We obtain positron affinities for the NaH and KH molecules of 1.422(10) eV and 2.051(39) eV, respectively. These are considerably larger than the previous results of 1.035 eV and 1.273 eV obtained from multireference single- and double-excitation configuration interaction calculations. Together with our previous results for [LiH;e(+)] [Y. Kita , J. Chem. Phys. 131, 134310 (2009)], our study confirms the strong correlation between the positron affinity and dipole moment of alkali-metal hydrides.

• 出版日期2011-8-7