Open AccessBarrier Height for the Exchange Reaction F + HF → FH + F
Author(s) -
Stephen V. O'Neil,
Henry F. Schaefer,
Charles F. Bender
Publication year - 1974
Publication title -
proceedings of the national academy of sciences of the united states of america
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.011
H-Index - 771
eISSN - 1091-6490
pISSN - 0027-8424
DOI - 10.1073/pnas.71.1.104
Subject(s) - diatomic molecule , ab initio , quantum , chemistry , ab initio quantum chemistry methods , computational chemistry , molecule , atomic physics , physics , molecular physics , quantum mechanics
There exists a body of conflicting data as to the existence or nonexistence of FHF, ClHCl, BrHBr, and IHI as chemically bound molecular species.Ab initio quantum mechanical electronic structure calculations are presented which predict linear symmetric FHF to be unstable. The barrier height for the F + HF exchange reaction is suggested to be no less than 18 kcal/mol, much larger than expected either intuitively or on the basis of certain experiments on related systems. The expected reliability of the calculations is based upon comparable results for diatomic molecules and the F + H2 and H + F2 potential energy surfaces.