科研之友
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摘要
A global analytical representation of the potential energy hypersurface of the lowest adiabatic electronic state of the FHF- anion is derived from ab initio calculations at the coupled cluster level of theory with full single and double and perturbative triple excitations using explicitly correlated atomic basis functions. The new compact function of interatomic distances combines covalent short-range and long-range electrostatic interaction forms and assesses accurately both the lowest reaction channels between the F- and HF fragments, with reaction enthalpies to within 1 kJ mol(-1), as well as vibrational terms to within 1.5 cm(-1) deviation from experimental values.
- 出版日期2016-8-4
