Global dipole moment function for the X 1Σ+ ground state of CO

Langhoff, Stephen R.; Bauschlicher, Charles W.
April 1995
Journal of Chemical Physics;4/1/1995, Vol. 102 Issue 13, p5220
Academic Journal
We have studied the dipole moment function (DMF) for the X 1Σ+ state of CO as a function of the completeness of the one- and n-particle treatments. Our best DMF is obtained using an augmented correlation-consistent quadruple-zeta basis set with external correlation included using the averaged-coupled-pair functional approach from a complete-active-space self-consistent-field zeroth-order reference. The DMF evaluated using the finite-field approach is in far better agreement with the experimentally deduced DMF than all previous theoretical determinations, but systematic differences still remain in the DMF at larger internuclear distances that give rise to significant discrepancies between the theoretical and experimental Einstein coefficients for transitions involving vibrational quantum numbers above about v=15.


Related Articles

  • Erratum: CO (A–X) electric dipole transition moment [J. Chem. Phys. 89, 20 (1988)]. DeLeon, R. L. // Journal of Chemical Physics;11/1/1989, Vol. 91 Issue 9, p5859 

    Presents a correction to an article on carbon monoxide electric dipole transition moment which appeared in volume 89, 1988 issue of the 'Journal of Chemical Physics.'

  • The CO (A–X) electric dipole transition moment at large internuclear distances. Wallaart, Hidde L.; Perrin, Marie-Yvonne; Martin, Jean-Pierre // Journal of Chemical Physics;11/1/1994, Vol. 101 Issue 9, p8264 

    Emissions from the CO(A 1∏–X 1∑+) fourth positive band system have been observed in vibrationally excited CO. The evolution of the (A–X) transition moment as a function of average internuclear distance has been investigated. It was found to have a constant value in the...

  • Accurate potential energy and transition dipole moment curves for several electronic states of CO[sup +]. Okada, Kazutoshi; Iwata, Suehiro // Journal of Chemical Physics;1/22/2000, Vol. 112 Issue 4 

    Accurate calculations were performed for several doublet and quartet states of CO[sup +] using the multireference configuration interaction method. With a single set of molecular orbitals the accurate transition dipole moments were evaluated. The calculated lifetimes of the vibronic states of...

  • The dipole moment of carbon monoxide. Scuseria, Gustavo E.; Miller, Michael D.; Jensen, Frank; Geertsen, Jan // Journal of Chemical Physics;5/15/1991, Vol. 94 Issue 10, p6660 

    The dipole moment of CO has been calculated with many-body perturbation theory (MBPT) and coupled cluster (CC) methods using basis sets which have been optimized at the MBPT-2 level. It is demonstrated that triple excitations as well as g-type functions in the basis set are crucial to obtain...

  • Determination of electric dipole moments and transition probabilities of low-lying singlet states of CO. Drabbels, Marcel; Meerts, W. Leo; ter Meulen, J. J. // Journal of Chemical Physics;8/15/1993, Vol. 99 Issue 4, p2352 

    Transitions from the X 1Σ+(v=0) ground state of the carbon monoxide molecule to the electronically excited A 1Π(v=0), B 1Σ+(v=0), and C 1Σ+(v=0) states have been studied by 2-photon laser induced fluorescence spectroscopy. Accurate molecular constants for the B and C state have been...

  • Theoretical dipole moment functions involving the a 3Π and a’ 3Σ+ states of carbon monoxide. Peterson, Kirk A.; Woods, R. Claude // Journal of Chemical Physics;10/1/1990, Vol. 93 Issue 7, p5029 

    Potential energy and dipole moment functions have been calculated for the first two excited electronic states of CO by several ab initio methods using large Gaussian basis sets. Similar calculations on the ground state have also been performed to provide a basis for comparison. The types of...

  • Quantum Monte Carlo study of the dipole moment of CO. Schautz, F.; Flad, H.-J. // Journal of Chemical Physics;6/22/1999, Vol. 110 Issue 24, p11700 

    Calculates the dipole moment of carbon monoxide along the potential energy curve using the pure diffusion quantum Monte Carlo method. Hellmann-Feynman theorem within the fixed-node approximation; Convergence behavior of the PDMC calculations; Dipole moment of carbon monoxide; Computational details.

  • Vibrational band oscillator strengths and dipole transition moment of the A 1Π–X 1Σ+ system of CO. Eidelsberg, M.; Rostas, F.; Breton, J.; Thieblemont, B. // Journal of Chemical Physics;4/15/1992, Vol. 96 Issue 8, p5585 

    Rotationally integrated vibrational absorption cross sections of the A 1Π-X 1Σ+ (v’-0) bands of CO have been measured in the wavelength range 125–155 nm using monochromatized synchrotron radiation as background light source. Absorption cross sections for a few singlet-triplet...

  • Theoretical study of low-lying 1Σ+ and 1Π states of CO. I. Potential energy curves and dipole moments. Cooper, David L.; Kirby, Kate // Journal of Chemical Physics;7/1/1987, Vol. 87 Issue 1, p424 

    Potential energy curves, electronic wave functions, and electric dipole moments for the X 1Σ+, A 1Π, 2 1Σ+, 3 1Σ+, and 2 1Π states of CO have been computed using multiconfiguration self-consistent field and configuration interaction methods. The calculations have been carried out...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics