Electron propagator theory of BO2 and BO-2 electronic structure

Ortiz, J. V.
November 1993
Journal of Chemical Physics;11/1/1993, Vol. 99 Issue 9, p6727
Academic Journal
Electron propagator calculations on the vertical and adiabatic ionization energies of BO2- yield structural information on ground and excited states of BO2. Analytical gradient techniques for BO2 geometry optimizations and renormalized self-energies for the evaluation of vertical ionization energies are employed. The calculated adiabatic electron affinity of BO2 is 4.65 eV. Geometry optimizations and force constant calculations arrive at D∞h structures for all states. Harmonic vibrational frequencies are in reasonable agreement with experimental spectra. Adiabatic excitation energies of BO2 are inferred from the anion’s adiabatic ionization energies. Potential and electric field expectation values of the Feynman–Dyson amplitudes provide a one-electron picture of how removal of an electron leads to bond length changes.


Related Articles

  • Geometries and electronic structures of the ground and low-lying excited states of FeCO: An ab initio study. Hirano, Tsuneo; Okuda, Rei; Nagashima, Umpei; Jensen, Per // Journal of Chemical Physics;12/28/2012, Vol. 137 Issue 24, p244303 

    FeCO is a molecule of astrophysical interest. We report here theoretical calculations of its geometrical parameters, electronic structures, and molecular constants (such as dipole moment and spin-orbit coupling constant) in the electronic ground state X3Σ- and the low-lying triplet and...

  • Communication: Application of state-specific multireference coupled cluster methods to core-level excitations. Brabec, Jirˇí; Bhaskaran-Nair, Kiran; Govind, Niranjan; Pittner, Jirˇí; Kowalski, Karol // Journal of Chemical Physics;11/7/2012, Vol. 137 Issue 17, p171101 

    The concept of the model space underlying multireference coupled-cluster (MRCC) formulations is a powerful tool to deal with complex correlation effects for various electronic states. Here, we demonstrate that iterative state-specific MRCC methods (SS-MRCC) based on properly defined model spaces...

  • Calculations of the excitation energies of all-trans and 11,12s-dicis retinals using localized... Kurihara, Youji; Aoki, Yuriko; Imamura, Akira // Journal of Chemical Physics;9/1/1997, Vol. 107 Issue 9, p3569 

    Focuses on calculations of the excitation energies of all-trans and 11,12s-dicis retinals using localized molecular orbitals obtained by the elongation method. Optimization of the geometries of molecules by using the GAUSSIAN 92 program; Wave functions for the calculation of the excitation...

  • Theory and ab initio calculations of 2p photoabsorption spectra: The lowest Rydberg resonances in... Fink, Reinhold F.; Kivilompolo, Mika; Aksela, Helena // Journal of Chemical Physics;12/8/1999, Vol. 111 Issue 22, p10034 

    Discusses a theory and ab initio calculations of core excitation spectra of linear molecules that includes the spin-orbit splitting of the core orbitals as well as nonrelativistic effects. Nonrelativistic energies and transition probabilities of the contributing states; Preferred orientation of...

  • Excitonic states in a (Ti6O12)3 nanotube. Papas, B. N.; Whitten, J. L. // Journal of Chemical Physics;2/7/2013, Vol. 138 Issue 5, p054312 

    The low-lying excited electronic states of a (Ti6O12)3 nanotube are investigated using ab initio self-consistent field configuration interaction theory. The transition energies and moments are calculated and the nature of the orbitals involved is discussed. Transitions correspond to an...

  • Coupled cluster calculations with numerical orbitals for excited states of polar anions. Adamowicz, Ludwik; Bartlett, Rodney J. // Journal of Chemical Physics;12/15/1985, Vol. 83 Issue 12, p6268 

    A recently proposed technique, which combines numerical orbitals for diatomic systems with coupled cluster methods, has been applied to study excited states of negative ions of polar molecules. Computational strategy is presented and calculations of ground and excited state electron affinities...

  • A complete active space self-consistent field multireference configuration interaction study of the low-lying excited states of BrO. Li, Yumin; Yumin Li; Francisco, Joseph S.; Peterson, Kirk A. // Journal of Chemical Physics;11/15/2000, Vol. 113 Issue 19 

    A theoretical study of the excited states of the BrO radical has been carried out for the first time using high level ab initio molecular orbital methods. The vertical excitation energies for the low-lying excited states (2 [sup 2]Π, 1 [sup 2]Σ[sup +], 1 [sup 2]Σ[sup -] and 1 [sup...

  • Multireference self-consistent size-consistent singles and doubles configuration interaction for ground and excited states. Malrieu, Jean-Paul; Daudey, Jean-Pierre; Caballol, Rosa // Journal of Chemical Physics;11/15/1994, Vol. 101 Issue 10, p8908 

    One proposes a state-specific self-consistent dressing of the configuration interaction (CI) matrix built on a multireference space and all the singly and doubly substituted determinants. The dressing insures size consistency [and separability when localized molecular orbitals (MOs) are used]....

  • Including dispersion in configuration interaction-singles calculations for the spectroscopy of chromophores in solution. Canuto, Sylvio; Coutinho, Kaline; Zerner, Michael C. // Journal of Chemical Physics;5/1/2000, Vol. 112 Issue 17 

    In this paper we prove that a configuration interaction electronic structure calculation on a supermolecule that contains only single excitations includes dispersion interactions between the two subsystems when energy differences are taken between the Hartree-Fock (molecular orbital) ground...


Read the Article


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

Try another library?
Sign out of this library

Other Topics