Coupled-cluster and density functional calculations of the molecular structure, infrared spectra, Raman spectra, and harmonic force constants for methanol

Ab-initio CCSD(T)/6-311G(3df, 2p) calculations of the molecular structure and the harmonic force field of methanol were carried out to obtain high-level benchmark data. These results are compared with calculations based on the second-order Moller-Plesset, the Hartree-Fock (HF) and the non-local density functional methods, and with experimental results. Special attention has been paid to evaluation of methanol Raman intensities and depolarization ratios. The CCSD(T) force field was combined with the Cartesian polarizability derivatives calculated using the HF and the density functional (B-LYP) methods.

[1]  J. G. Snijders,et al.  APPLICATION OF TIME-DEPENDENT DENSITY FUNCTIONAL RESPONSE THEORY TO RAMAN SCATTERING , 1996 .

[2]  J. Florián,et al.  IR and Raman Spectra, Tautomeric Stabilities, and Scaled Quantum Mechanical Force Fields of Protonated Cytosine† , 1996 .

[3]  Jan Florián,et al.  IR AND RAMAN SPECTRA, CONFORMATIONAL FLEXIBILITY, AND SCALED QUANTUM MECHANICAL FORCE FIELDS OF SODIUM DIMETHYL PHOSPHATE AND DIMETHYL PHOSPHATE ANION , 1996 .

[4]  A. Stirling,et al.  Raman intensities from Kohn–Sham calculations , 1996 .

[5]  Benny G. Johnson,et al.  The prediction of Raman spectra by density functional theory. Preliminary findings , 1995 .

[6]  A. Chung-Phillips,et al.  Ab initio studies of critical conformations in ethane, methylamine, methanol, hydrazine, hydroxylamine, and hydrogen peroxide , 1995 .

[7]  P. Bouř,et al.  Anharmonic Force Field of Formamide. A Computational Study , 1995 .

[8]  Guntram Rauhut,et al.  Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields , 1995 .

[9]  Benny G. Johnson,et al.  A rotationally invariant procedure for density functional calculations , 1994 .

[10]  Benny G. Johnson,et al.  A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction , 1994 .

[11]  C. Bauschlicher,et al.  The vibrational frequencies of CH2OH , 1993 .

[12]  Krešimir Furić,et al.  Methanol in isolated matrix, vapor and liquid phase: Raman spectroscopic study , 1993 .

[13]  J. Perchard,et al.  The water–methanol complexes. I. A matrix isolation study and an ab initio calculation on the 1‐1 species , 1993 .

[14]  Benny G. Johnson,et al.  A standard grid for density functional calculations , 1993 .

[15]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[16]  Benny G. Johnson,et al.  The performance of a family of density functional methods , 1993 .

[17]  Benny G. Johnson,et al.  Kohn—Sham density-functional theory within a finite basis set , 1992 .

[18]  T. Sundius.  Molvib - A flexible program for force field calculations , 1990 .

[19]  M. Head‐Gordon,et al.  A fifth-order perturbation comparison of electron correlation theories , 1989 .

[20]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[21]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[22]  Willis B. Person,et al.  Interpretation of infrared intensity changes on molecular complex formation. I. Water dimer , 1983 .

[23]  Robert L. Kuczkowski,et al.  Molecular structures of gas‐phase polyatomic molecules determined by spectroscopic methods , 1979 .

[24]  R. Lees,et al.  The torsion-rotation microwave spectrum of 12CH318OH and the structure of methanol , 1976 .

[25]  R. Meyer,et al.  Methanol and deuterated species: Infrared data, valence force field, rotamers, and conformation , 1974 .

[26]  D. M. Dennison,et al.  Analysis of the torsion-rotation spectra of the isotopic methanol molecules , 1972 .

[27]  R. Lees,et al.  Torsion–Vibration–Rotation Interactions in Methanol. I. Millimeter Wave Spectrum , 1968 .

[28]  Michael Falk,et al.  Infrared Spectra of Methanol and Deuterated Methanols in Gas, Liquid, and Solid Phases , 1961 .

[29]  C. C. Costain,et al.  A NEW CRITERION FOR THE DETERMINATION OF MOLECULAR STRUCTURES FROM GROUND STATE ROTATIONAL CONSTANTS , 1958 .

[30]  Timothy J. Lee,et al.  Proton affinity of methyl nitrate - Less than proton affinity of nitric acid , 1992 .