Abstract
An ab initio SCF MO LCAO calculation of the potential energy surface (PES) of 1Σ g + CO 2 with a Huzinaga—Dunning (10s6p2d)/4s3p2d basis set is presented. A PES up to ≈ 10000 cm −1 has been fitted by the fourth-order polynomial with analogous fitting of the components of the dipole moment by third-order polynomials. Stretching vibrational states were obtained by direct numerical integration of a one-dimension Schrödinger equation and compared with that obtained by diagonalisation in the basis of harmonic oscillator functions.
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