The singlet and triplet states of HF2+: a theoretical study

[1]  I. Hamilton,et al.  PROTONATED FLUORINE, HF2+ : AB INITIO POTENTIAL ENERGY SURFACE AND VIBRATIONAL SPLITTINGS FOR PROTON TRANSFER , 1998 .

[2]  S. Fornarini,et al.  POSITIVE ION CHEMISTRY OF ELEMENTAL FLUORINE , 1997 .

[3]  H. Chojnacki.  Correlation effects in the proton transfer of the [FHF]− system , 1997 .

[4]  Keith E. Laidig,et al.  PROTON TRANSFER IN IONIC HYDROGEN BONDS , 1996 .

[5]  Joseph L. Durant,et al.  Evaluation of transition state properties by density functional theory , 1996 .

[6]  John L. E. Campbell,et al.  Thermodynamic Calculations for Reactions Involving Hydrogen Halide Polymers, Ions, and Lewis Acid Adducts. 2. Polychlorohydrogenate(1−) Anions (HnCln+1-), Polychlorohydrogen(I) Cations (Hn+1Cln+), and Hydrogen Chloride Polymers (HCl)n , 1995 .

[7]  Steve Scheiner,et al.  Critical Assessment of Density Functional Methods for Study of Proton Transfer Processes (FHF) , 1995 .

[8]  P. Wenthold,et al.  BOND DISSOCIATION ENERGIES OF F2- AND HF2-. A GAS-PHASE EXPERIMENTAL AND G2 THEORETICAL STUDY , 1995 .

[9]  Robert G. Bell,et al.  AB INITIO AND DENSITY FUNCTIONAL THEORY STUDIES OF PROTON TRANSFER REACTIONS IN MULTIPLE HYDROGEN BOND SYSTEMS , 1995 .

[10]  I. Shavitt,et al.  Basis-set effects on computed acid-base interaction energies using the Dunning correlation-consistent polarized split-valence basis sets , 1994 .

[11]  A. Karpfen,et al.  Structure and vibrational spectra of neutral, protonated and deprotonated hydrogen bonded polymers: an ab initio SCF study on chain-like hydrogen fluoride clusters , 1994 .

[12]  K. Morokuma,et al.  Theoretical study of the highly vibrationally excited states of FHF−: Ab initio potential energy surface and hyperspherical formulation , 1993 .

[13]  W. Thorson,et al.  Classical and quantum proton vibration in a nonharmonic strongly coupled system , 1993 .

[14]  S. Scheiner,et al.  Calculation of barriers to proton transfer using variations of multiconfiguration self‐consistent‐field methods. II. Configuration interaction , 1992 .

[15]  T. Kar,et al.  Ab initio theoretical study of the electronic structure, stability and bonding of MXY− ions (M = H, Li, Na; X, Y= F, C1) , 1992 .

[16]  G. Herzberg,et al.  Molecular Spectra and Molecular Structure , 1992 .

[17]  R. Bartlett,et al.  A coupled-cluster study of inversion symmetry breaking in the F+2 molecular ion , 1991 .

[18]  K. Houk,et al.  Energies and properties of ions involved in electrophilic halogenations: singlet and triplet states of halogen cations (X+, X3+, and X42+) and hydrohalonium ions (HX2+ and H2X+) , 1990 .

[19]  R. L. Dekock,et al.  Can F2H+ exist in the topological form FHF+? , 1986 .

[20]  R. Saykally,et al.  Velocity Modulation Infrared Laser Spectroscopy of Molecular Ions , 1984 .

[21]  L. Radom,et al.  Structural predictions for open-shell systems: a comparative assessment of ab initio procedures , 1983 .