Erratum: Representations of molecular force fields. V. On the equilibrium structure of methane

The correction from mean (rg) to equilibrium (re) bond lengths in methane is reinvestigated in response to suggestions that the original Kuchitsu–Bartell (KB) corrections were excessive by as much as 0.006 A. It is found that the KB model anharmonic force field with its original parameterization does overcorrect, relative to the new Pulay ab initio force field, but only by 10% of the original (rg−re) corrections, or 0.0022 A for CH4 and 0.0015 A for CD4. The KB model with the more recent MUB‐2 nonbonded parameterization gives results in close accord with the ab initio results, supporting the utility of the augmented anharmonic Urey–Bradley representation of force fields. Reported discrepancies between experimental and theoretical methane bond lengths cannot be due solely to the form of or original parameterization of the KB model field.

[1]  T. Oka,et al.  Internuclear Distance Parameters , 1962 .

[2]  P. Pulay,et al.  Near Hartree—Fock Calculations of the Force Constants and Dipole Moment Derivatives in Methane , 1972 .

[3]  Wilfried Meyer,et al.  PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane , 1973 .

[4]  K. Kuchitsu,et al.  Third-order potential constants of bent XY2 molecules , 1966 .

[5]  E. Teller,et al.  ADSORPTION OF GASES IN MULTIMOLECULAR LAYERS , 1938 .

[6]  L. Bartell,et al.  Representations of molecular force fields. 2. A modified Urey-Bradley field and an examination of Allinger's gauche hydrogen hypothesis , 1976 .

[7]  N. K. ADAM,et al.  The Adsorption of Gases and Vapours , 1945, Nature.

[8]  S. J. Gregg,et al.  Adsorption Surface Area and Porosity , 1967 .

[9]  Warren J. Hehre,et al.  Representations of molecular force fields. I. Ethane: Ab initio and model, harmonic and anharmonic , 1975 .

[10]  E. K. Plyler,et al.  v3 Band of Methane , 1957 .

[11]  G. Halsey,et al.  Third‐ and Fourth‐Order Interactions of Argon with a Graphitized Carbon Black , 1962 .

[12]  J. Cortés,et al.  Surface methylation of aerosil and its influence on the adsorption of water , 1975 .

[13]  Pavel Rosmus,et al.  PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first‐row and second‐row diatomic hydrides , 1975 .

[14]  Y. Morino.  Intramolecular potential function of polyatomic molecules by vibration-rotation interactions , 1969 .

[15]  L. Bartell,et al.  Mean and Equilibrium Molecular Structures of Methane and Deuteromethane as Determined by Electron Diffraction , 1961 .

[16]  W. Steele.  The interaction of gases with solid surfaces , 1974 .

[17]  J. Cortés,et al.  The Hill-de Boer equation in the adsorption of water on quartz , 1978 .

[18]  L. H. Jones,et al.  Force constants of methane. Infrared spectra and thermodynamic functions of isotopic methanes , 1959 .

[19]  Ian M. Mills,et al.  Anharmonic force constant calculations , 1972 .

[20]  L. Bartell,et al.  Effect of Anharmonic Vibrations on the Bond Lengths of Polyatomic Molecules. II. Cubic Constants and Equilibrium Bond Lengths of Methane , 1962 .