Quantum chemical calculation of force constants and vibrational spectra

This publication has 19 references indexed in Scilit:

• Scaled quantum mechanical (SQM) force field and vibrational assignment for cyclohexane
  Spectrochimica Acta Part A: Molecular Spectroscopy, 1985
• AB Initio Vibrational Force Fields
  Annual Review of Physical Chemistry, 1984
• Theoretical prediction of vibrational spectra. 1. The in-plane force field and vibrational spectra of pyridine
  Journal of the American Chemical Society, 1984
• Analytic energy second derivatives for general correlated wavefunctions, including a solution of the first-order coupled-perturbed configuration-interaction equations
  Chemical Physics Letters, 1983
• A systematic study of the convergence and additivity of correlation and basis set effects on the force constants of small molecules: HF, HCN, and NH3
  The Journal of Chemical Physics, 1983
• Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and a b i n i t i o quantum chemical information
  The Journal of Chemical Physics, 1981
• Application of self-consistent-field ab initio calculations to organic molecules
  Molecular Physics, 1977
• Prediction of vtbrational spectra by the CNDO/2 force method
  Journal of Molecular Structure, 1976
• Application of self-consistent-fieldab initiocalculations to organic molecules
  Molecular Physics, 1976
• Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules
  Molecular Physics, 1969