Results 231 to 240 of about 32,342 (259)
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Canadian Journal of Physics, 1982
Higher order molecular spectroscopic constants γe and βe are calculated for diatomic alkali halide molecules using new polarizabilities derived recently from the Seitz–Ruffa (SR) energy level analysis. The results for 20 alkali halide diatomic molecules are obtained using the Rittner potential and three forms of repulsion, viz.
J. Shanker, H. B. Agrawal
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Higher order molecular spectroscopic constants γe and βe are calculated for diatomic alkali halide molecules using new polarizabilities derived recently from the Seitz–Ruffa (SR) energy level analysis. The results for 20 alkali halide diatomic molecules are obtained using the Rittner potential and three forms of repulsion, viz.
J. Shanker, H. B. Agrawal
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The use of singular value decomposition in the fitting of molecular constants to spectroscopic data
Journal of Molecular Spectroscopy, 1990Abstract Molecular spectroscopy aims at determining molecular parameters from spectroscopic data. The system of linear equations, the conditional equations, connecting the parameters and the experimental data is frequently nearly singular because some of the parameters are not too well defined by the experiment.
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Journal of Molecular Spectroscopy, 1980
Abstract The rotational spectrum of isothiocyanic acid was measured for the isotopically enriched species H15NCS and HN13CS as well as HNC34S in natural abundance. In the frequency range from 8 to 240 GHz the a-type R-branch transitions were measured for all three isotopic species.
Koichi Yamada +4 more
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Abstract The rotational spectrum of isothiocyanic acid was measured for the isotopically enriched species H15NCS and HN13CS as well as HNC34S in natural abundance. In the frequency range from 8 to 240 GHz the a-type R-branch transitions were measured for all three isotopic species.
Koichi Yamada +4 more
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 1995
Abstract The molecular association structures of some o-hydroxylbenzenesulfonanilides (HBSAs) are discussed by examining the IR and electronic absorption spectra. The tendencies of HBSA molecules to associate are totally different and it is shown that steric hindrance is an important factor in preventing HBSA molecules from associating with each ...
Xiaolin Sun, Min Xin, Zhe Li
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Abstract The molecular association structures of some o-hydroxylbenzenesulfonanilides (HBSAs) are discussed by examining the IR and electronic absorption spectra. The tendencies of HBSA molecules to associate are totally different and it is shown that steric hindrance is an important factor in preventing HBSA molecules from associating with each ...
Xiaolin Sun, Min Xin, Zhe Li
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Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2008
Abstract Ab initio multireference single- and double-excitation configuration interaction (MRD-CI) calculations have been carried out for magnesium oxide (MgO) and lithium oxide (LiO) and their positronic complexes. These results are compared with previous theoretical data obtained earlier for beryllium oxide (BeO) and the series of alkali hydrides ...
Robert J. Buenker +1 more
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Abstract Ab initio multireference single- and double-excitation configuration interaction (MRD-CI) calculations have been carried out for magnesium oxide (MgO) and lithium oxide (LiO) and their positronic complexes. These results are compared with previous theoretical data obtained earlier for beryllium oxide (BeO) and the series of alkali hydrides ...
Robert J. Buenker +1 more
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The Journal of Chemical Physics, 1961
Limited LCAO MO functions were computed for several diatomic molecules at four different values of the internuclear distance near Re, and the corresponding total energies fitted to a third degree polynomial in R. Spectroscopic constants ωe, ωexe, Be, αe, Re, ke were derived from the resulting potential curve and compared to observed values.
S. Fraga, B. J. Ransil
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Limited LCAO MO functions were computed for several diatomic molecules at four different values of the internuclear distance near Re, and the corresponding total energies fitted to a third degree polynomial in R. Spectroscopic constants ωe, ωexe, Be, αe, Re, ke were derived from the resulting potential curve and compared to observed values.
S. Fraga, B. J. Ransil
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Molecular Physics, 2003
The electronic structure of the ScN and ScP molecules is a subject of controversy and turns out to be a challenging problem in quantum chemistry. We show that the ground-state electronic structure for both molecules depends critically on the choice of methods used which incorporate different ways of accounting for electron correlation.
ABDELALI DAOUDI +4 more
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The electronic structure of the ScN and ScP molecules is a subject of controversy and turns out to be a challenging problem in quantum chemistry. We show that the ground-state electronic structure for both molecules depends critically on the choice of methods used which incorporate different ways of accounting for electron correlation.
ABDELALI DAOUDI +4 more
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International Journal of Quantum Chemistry, 2011
AbstractThe highly accurate valence internally contracted multireference configuration interaction (MRCI) approach has been employed to investigate the potential energy curves (PECs) for the X2Π, b4Σ−, C2Σ− states of PO and the X1Σ+ state of PO+. For these electronic states, the spectroscopic parameters of the isotopes (P16O, P18O, P16O+, and P18O ...
Jin‐Feng Sun +2 more
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AbstractThe highly accurate valence internally contracted multireference configuration interaction (MRCI) approach has been employed to investigate the potential energy curves (PECs) for the X2Π, b4Σ−, C2Σ− states of PO and the X1Σ+ state of PO+. For these electronic states, the spectroscopic parameters of the isotopes (P16O, P18O, P16O+, and P18O ...
Jin‐Feng Sun +2 more
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2012
The potential energy curves (PECs) of the X(1)Σ(+), a(3)Σ(+), A(1)Π and C(1)Σ(-) electronic states of the SiO molecule are studied using an ab initio quantum chemical method. The calculations have been made employing the complete active space self-consistent field (CASSCF) method, which is followed by the valence internally contracted multireference ...
Deheng, Shi +3 more
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The potential energy curves (PECs) of the X(1)Σ(+), a(3)Σ(+), A(1)Π and C(1)Σ(-) electronic states of the SiO molecule are studied using an ab initio quantum chemical method. The calculations have been made employing the complete active space self-consistent field (CASSCF) method, which is followed by the valence internally contracted multireference ...
Deheng, Shi +3 more
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Journal of Molecular Structure: THEOCHEM, 2010
Abstract The potential energy curves of X 2 Σ + and A 2 Π i states of CN radical have been investigated using the complete active space self-consistent-field method followed by the highly accurate valence internally contracted multireference configuration interaction approach in combination with the cc-pV5Z basis set.
Deheng Shi +5 more
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Abstract The potential energy curves of X 2 Σ + and A 2 Π i states of CN radical have been investigated using the complete active space self-consistent-field method followed by the highly accurate valence internally contracted multireference configuration interaction approach in combination with the cc-pV5Z basis set.
Deheng Shi +5 more
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