# A linear combination of Gaussian-type orbitals (LCGTO) XÎ± study of ferrocene: The metal-to-ring distance and ionization potentials

## Related Articles

- Finite-element multiconfiguration Hartreeâ€“Fock calculations on the excitation energies and the ionization potential of oxygen. Sundholm, Dage; Olsen, Jeppe; Alexander, S. A. // Journal of Chemical Physics;4/1/1992, Vol. 96 Issue 7, p5229
The 3P, 1D, and 1S states of oxygen and the 4S ground state of the oxygen cation have been studied using large numerical multiconfiguration Hartreeâ€“Fock calculations with systematically increased active spaces. The nonrelativistic valence limits for the excitation energies are 1.968 and...

- Hydrogarnet defect in chabazite and sodalite zeolites: A periodic Hartreeâ€“Fock and B3-LYP study. Pascale, F.; Ugliengo, P.; Civalleri, B.; Orlando, R.; D’Arco, P.; Dovesi, R. // Journal of Chemical Physics;9/15/2002, Vol. 117 Issue 11, p5337
The geometric, energetic, and vibrational features of the hydrogarnet defect in chabazite (CHA) and sodalite (SOD) have been studied at the Hartree-Fock and B3-LYP levels by using the periodic ab initio CRYSTAL code based on localized Gaussian basis functions. The geometry of the defective...

- Calculation and interpretation of total energies in electron propagator theory. Ortiz, J. V. // Journal of Chemical Physics;10/1/1995, Vol. 103 Issue 13, p5630
Ground state total energies and one-electron density matrices can be calculated from contour integrals over the electron propagator. Ionization energies and corresponding Feynmanâ€“Dyson amplitudes are related simply to ground state properties. Total energy formulas derived from electron...

- Comparison between molecular orbital and surface integral calculations of the exchange energy for the homonuclear dimer ions He+2, Li+2, and Be+2. Chang, T. C.; Tang, K. T. // Journal of Chemical Physics;12/22/1995, Vol. 103 Issue 24, p10580
The exchange energy, defined as half of the energy splitting of the gerade and ungerade states of a molecular ion, is investigated by molecular orbital calculations and by the surface integral method. Numerical results of He+2, Li+2, and Be+2 are obtained through restricted Hartreeâ€“Fock,...

- Radial behavior of the average local ionization energies of atoms. Politzer, Peter; Murray, Jane S.; Grice, M. Edward; Brinck, Tore; Ranganathan, Shoba // Journal of Chemical Physics;11/1/1991, Vol. 95 Issue 9, p6699
The radial behavior of the average local ionization energy I(r) has been investigated for the atoms Heâ€“Kr, using ab initio Hartreeâ€“Fock atomic wave functions. I(r) is found to decrease in a stepwise manner with the inflection points serving effectively to define boundaries between...

- The exactness of the extended Koopmansâ€™ theorem: A numerical study. Sundholm, Dage; Olsen, Jeppe // Journal of Chemical Physics;3/1/1993, Vol. 98 Issue 5, p3999
The exactness of the extended Koopmansâ€™ theorem has been studied by comparing multiconfiguration Hartreeâ€“Fock calculations on Be(1S) with configuration interaction calculations on Be+(2S) performed in the same basis. The lowest ionization potentials calculated as the energy...

- Relativistic effects on sixth group monohydrides. Pisani, L.; Clementi, E. // Journal of Chemical Physics;12/1/1995, Vol. 103 Issue 21, p9321
Diracâ€“Fock and Hartreeâ€“Fock calculations have been performed for the ground state of the HO, HS, HSe, HTe, and HPo molecules. Equilibrium geometries, atomization energies, and ionization potentials, with both methods, are evaluated, compared, and discussed. Calculations on the...

- Ab initio study of the decomposition of formamidine. Almatarneh, M. H.; Flinn, C. G.; Poirier, R. A. // Canadian Journal of Chemistry;Dec2005, Vol. 83 Issue 12, p2082
The decomposition of formamidine yielding hydrogen cyanide and ammonia has been investigated by ab initio calculations. Optimized geometries for reactants, transition states, and products were determined at the HF/6-31G(d) and MP2/6-31G(d) levels of theory. Energies were also determined at the...

- Gaussian-3 theory using density functional geometries and zero-point energies. Baboul, Anwar G.; Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan // Journal of Chemical Physics;04/22/99, Vol. 110 Issue 16, p7650
A variation of Gaussian-3 (G3) theory is presented in which the geometries and zero-point energies are obtained from B3LYP density functional theory [B3LYP/6-31G(d) ] instead of geometries from second-order perturbation theory [ MP2(FU)/6-31G(d) ] and zero-point energies from Hartee-Fock theory...