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  • 1
    Digitale Medien
    Digitale Medien
    Theoretical study on electronic structures of AuF6 and its anions (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 7363-7366 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: SCF–MO and CI calculations are carried out for AuFq−6 (q=0, 1, 2, and 3) using a model potential method in which the major relativistic effects are incorporated. The calculated electron affinity of AuF6 is 9.56 eV, which is very close to Bartlett's estimation of 10±0.5 eV. The calculated values for the equilibrium Au–F distance and the totally symmetric vibrational frequency of AuF−6 agree well with experimental ones. The AuF−6 anion has the lowest minimum energy in the AuFq−6 (q=0, 1, 2, and 3) sequence, and the AuF3−6 anion is higher in energy by ∼4 eV than AuF−6 and AuF2−6 at their equilibrium positions. The effects of adding a d-type polarization function on F and an f-type polarization function on Au are discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.455267
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  • 2
    Digitale Medien
    Digitale Medien
    Theoretical study of geometries and dipole moments of AsX3 and SbX3 (X=F, Cl, Br, and I) molecules (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 4452-4453 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.454783
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  • 3
    Digitale Medien
    Digitale Medien
    On the electron affinities of hexafluorides CrF6, MoF6, and WF6 (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 4193-4198 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The adiabatic electron affinities (EAs) of MF6 and MF−6 (M=Cr, Mo, and W) are calculated in a configuration interaction (CI) calculation using a model potential method. The calculated EA of 3.85 eV for WF6 agrees well with the observed values. The difference (1.52 eV) between the calculated EA of MoF6 and that of WF6 shows also a very good agreement with the experimental ones. CrF6 has a very high EA of 8.24 eV. The CrF−6 anion has positive EA and the CrF2−6 dianion is thus most stable in the CrFq−6 (q=0, 1, and 2) sequence, while WF−6 does not have a positive EA. The EAs of MF6 calculated by CI calculations are smaller than those by SCF calculations. This negative correlation effect on the AEs is also discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.455690
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  • 4
    Digitale Medien
    Digitale Medien
    The correlation effect on the electron affinity of SF6 (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 1470-1471 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.454221
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  • 5
    Digitale Medien
    Digitale Medien
    Model potentials for main group elements Li through Rn (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 8084-8092 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Model potential (MP) parameters and valence basis sets were systematically determined for the main group elements Li through Rn. For alkali and alkaline-earth metal atoms, the outermost core (n−1)p electrons were treated explicitly together with the ns valence electrons. For the remaining atoms, only the valence ns and np electrons were treated explicitly. The major relativistic effects at the level of Cowan and Griffin's quasi-relativistic Hartree–Fock method (QRHF) were incorporated in the MPs for all atoms heavier than Kr. The valence orbitals thus obtained have inner nodal structure. The reliability of the MP method was tested in calculations for X−, X, and X+ (X=Br, I, and At) at the SCF level and the results were compared with the corresponding values given by the numerical HF (or QRHF) calculations. Calculations that include electron correlation were done for X−, X, and X+ (X=Cl and Br) at the SDCI level and for As2 at the CASSCF and MRSDCI levels. These results were compared with those of all-electron (AE) calculations using the well-tempered basis sets. Close agreement between the MP and AE results was obtained at all levels of the treatment. © 1997 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.473816
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  • 6
    Digitale Medien
    Digitale Medien
    Theoretical study of the electron affinities of MF6 and MF−6 (M=Cr, Mo, and W) using a model potential method (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 2885-2892 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Electronic structures of MF6, MF−6, and MF2−6 (M=Cr, Mo, and W) were calculated using a model potential method in the Hartree–Fock–Roothaan scheme. Major relativistic effects were taken into account for the calculations on MoFq6 and WFq6 (q=0, −1, and −2). It is shown that the calculated electron affinities (EAs) are extremely high for all the MF6 molecules, and that the CrF−6 and MoF−6 anions also have positive EAs, whereas the WF−6 anion has a slightly negative EA. The behaviors of the EAs are interpreted with reference to the electronic structures of the MFq6 systems.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.453076
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  • 7
    Digitale Medien
    Digitale Medien
    Molecular orbital study on the OH stretching frequency of the phenol dimer and its cation (2000)
    Springer
    Theoretical chemistry accounts 105 (2000), S. 31-38 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Key words: Molecular orbital calculation – Phenol dimer – Phenol dimer cation – Hydroxyl stretching frequency – Hydrogen bond
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract. Ab initio calculations were performed to investigate the structure and bonding of the phenol dimer and its cation, especially the OH stretching frequencies. Some stable structures of the phenol dimer and its cation were obtained at the Hartree–Fock level and were found to be in agreement with predictions based on spectroscopic investigations. In these dimers the phenol moieties are bound by a single OH⋯O hydrogen bond. The hydrogen bond is much stronger in the dimer cation than in the neutral dimer. The calculated binding energy of the phenol dimer in the most stable structure was 6.5–9.9 kcal/mol at various levels of calculation, compared with the experimental value of 5 kcal/mol or greater. The binding energy of the phenol dimer cation is more than 3 times (24.1–30.6 kcal/mol) as large as that of the neutral dimer. For the phenol dimer the OH stretching frequency of the proton-accepting phenol (PAP) is 3652 cm−1 and that of the proton-donating phenol (PDP) is 3516 cm−1; these are in agreement with observed values of 3654 and 3530 cm−1, respectively. For the phenol dimer cation the OH stretching frequency of the PAP is 3616–3618 cm−1 in comparison with an observed value of 3620 ± 3 cm−1. That of the PDP in the dimer cation is calculated to be 2434–2447 cm−1, which is 1210–1223 cm−1 lower than that of the bare phenol. The large reduction in the OH stretching frequency of the PDP in the phenol dimer cation is attributed to the formation of a stronger hydrogen bond in the cation than in the neutral dimer.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s002140000181
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  • 8
    Digitale Medien
    Digitale Medien
    Ab initio molecular orbital study of Fe(CO) n (n = 1–3) (2000)
    Springer
    Theoretical chemistry accounts 104 (2000), S. 140-145 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Key words: Nature of bonding for Fe(CO)n(n = 1–3) – Complete-active-space self-consistent-field method – Multireference configuration interaction – Mulliken population analysis – Charge density difference map
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract. Geometry optimization was performed for the ground states of FeCO, Fe(CO)2, and Fe(CO)3 at various levels of ab initio calculations, and the bond lengths and dissociation energies obtained were in reasonable agreement with experimental results. The nature of bonding was studied for these molecules using a complete-active-space self-consistent-field method. From the Mulliken population analysis, it was found that the traditional donation and back donation mechanism is valid for these molecules, including Fe(CO)3, which has a pyramidal structure.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s002140000128
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  • 9
    Digitale Medien
    Digitale Medien
    Ab initio molecular orbital calculations of the cobalt porphine complex. I. LCAO SCF MO calculation of low-spin, high-spin, and π-ionized states of Co-porphine (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 13-27 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio LCAO SCF MO calculations are carried out on planar Co-porphine with a basis set of roughly double zeta quality for Co and N and of single zeta quality for C and H. The net charge on Co and N and the overlap population between them are 1.78, -0.57, and 0.06, respectively, in the 2A1g, state, which is known to be the ground state by experiment. The bonding in this complex is thus largely ionic. The first and second calculated ionization potentials are 6.51 and 6.77 eV, respectively, and are in reasonable agreement with the observed ionization potentials of 6.44 and 6.62 eV for Ni-tetraphenylporphine. CI calculations within the framework of the ligand field theory are also performed. The calculated order of the five lowest states is 4B2g ≈ 4Eg, 4A2g, 2A1g, 4Eg from below and is not in agreement with the semiempirical order of 2A1g ≈ 4B2G, 4A2g, 2Eg, 4Eg determined by Lin.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560140103
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  • 10
    Digitale Medien
    Digitale Medien
    Theoretical study of excitation energies of some CoF6n- complexes (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 451-461 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio LCAO SCF MO calculations are carried out on the ground state and d-d transition states of CoF64-, CoF63-, and CoF62- complexes with a basis set of more than double-zeta quality. To obtain a better description for the excitation energy of d-d transition states, a ligand field configuration interaction calculation is performed. The calculation is improved further by taking into account the correlation energy in the central metal atom and it gives good results for the observed excitation energies. Especially, the excitation energies for the states which have the same configuration as the ground state agree with observed ones within about 1 kK. The excitation energies of several charge transfer states in the CoF62- complex are also computed at the level of SCF MO calculation and the assignments are made for the four strong bands observed in the energy region higher than the weak d-d bands.
    Zusätzliches Material: 10 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560190308
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