@article {1191,
title = {Ansatz for the evaluation of the relativistic contributions to core ionization energies in complex molecules involving heavy atoms},
journal = {International Journal of Quantum Chemistry},
volume = {104},
number = {4},
year = {2005},
note = {ISI Document Delivery No.: 948JFTimes Cited: 4Cited Reference Count: 468th European Workshop on Quantum Systems in Chemistry and Physics (QSCP 8)AUG 30-SEP 04, 2003Spetses Isl, GREECE},
month = {Sep},
pages = {397-410},
type = {Proceedings Paper},
abstract = {On the basis of numerical, ab initio Delta DF and Delta HF computations of 1s-core, 2s-core, and 2p-core ionization energies of atoms, from Li through Xe, an allometric empirical formula that was proposed for evaluating relativistic corrections (including QED effects) to nonrelativistic values is assessed for homogeneous sets of elements in the periodic table. The two coefficients involved in this formula are precisely determined for 1s-core ionization in the sets of atoms Be-Ne, Mg-Ar, Zn-Kr, and Cd-Xe; 2s-core ionization in the sets of atoms Mg-Ar, Zn-Kr, and Cd-Xe; and 2p-core ionization in the set Mg-Ar. It is shown that the medium relative error on the results obtained using this formula, with respect to those directly computed, decreases from a few percent to a few hundredths of 1\% when the depth of the ionized level increases. This formula could be used to include relativistic (and QED) corrections to results yielded by simpler, nonrelativistic calculations on complex molecules involving heavy atoms. (c) 2005 Wiley Periodicals, Inc.},
keywords = {1S, 2p core ionizations, 2S, allometric fits, and QED, contributions, DENSITY-FUNCTIONAL CALCULATION, ELECTRON BINDING-ENERGIES, HOLE STATES, relativistic, relaxation, SPECTRA, spin-orbit},
isbn = {0020-7608},
url = {://000230711300003},
author = {Maruani, J. and Kuleff, A. I. and Chong, D. P. and Bonnelle, C.}
}
@article {5200,
title = {Orbital angular momentum (Renner-Teller) effects in the (2)Pi(i) ground state of silicon methylidyne (SiCH)},
journal = {Journal of Chemical Physics},
volume = {114},
number = {2},
year = {2001},
note = {ISI Document Delivery No.: 388ZMTimes Cited: 19Cited Reference Count: 42},
month = {Jan},
pages = {725-734},
type = {Article},
abstract = {The ground state vibrational energy levels of jet-cooled SiCH and SiCD have been studied by a combination of laser-induced fluorescence and wavelength-resolved fluorescence techniques. The radicals were produced by a pulsed electric discharge at the exit of a supersonic expansion using tetramethylsilane or methyltrichlorosilane as the precursor. Emission spectra have been obtained by pumping both perpendicular and parallel (vibronically induced) bands, providing complementary information on the Si-C stretching and Si-C-H bending modes. Ground state energy levels up to 4000 cm(-1) have been assigned and fitted using a vibrational Hamiltonian that incorporates Renner-Teller, spin-orbit, vibrational anharmonicity, and Fermi resonance interactions. The validity of the derived parameters has been tested using the isotope relations. (C) 2001 American Institute of Physics.},
keywords = {ELECTRONIC-SPECTRUM, FERMI-RESONANCE INTERACTIONS, GAS-PHASE, MOLECULAR-STRUCTURE, MONOFLUOROSILYLENE, PYROLYSIS JET SPECTROSCOPY, SIMPLEST UNSATURATED SILYLENE, spin-orbit, TRIATOMIC-MOLECULES, VIBRATIONAL FREQUENCIES},
isbn = {0021-9606},
url = {://000166213000011},
author = {Smith, T. C. and Li, H. Y. and Hostutler, D. A. and Clouthier, D. J. and Merer, A. J.}
}