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  • American Institute of Physics (AIP)  (8)
  • 1
    Electronic Resource
    Electronic Resource
    Spectroscopic properties for the ground states of AuF, AuF+, AuF2, and Au2F2: A pseudopotential scalar relativistic Møller–Plesset and coupled-cluster study (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 245-252 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Accurate spectroscopic properties are given for the molecules AuF, AuF+, and AuF2 derived from relativistic coupled-cluster calculations using an energy-adjusted relativistic pseudopotential for gold. Nonrelativistic and relativistic second-order Møller–Plesset calculations are carried out for the dimer Au2F2 to investigate its stability in gas phase and to estimate the solid state stability of AuF. Relativistic effects are discussed for AuF at the coupled-cluster level by comparison with nonrelativistic results. For some of the properties relativistic effects are larger than electron correlation contributions leading to anomalies in the trend down the group 11 series of fluorides. Electric properties are calculated using the finite field method. Vibrational effects on molecular properties are discussed. The AuF coupled-cluster dissociation energy of 3.1 eV is in excellent agreement with the best estimate of Schwarz et al. [Angew. Chem. Int. Ed. Engl. 33, 212 (1994)] obtained from recent mass spectrometric studies (3.2 eV). The thermodynamic stability of AuF is discussed in detail. The calculated data suggest that AuF is not thermodynamically stable towards disproportionation into Au and AuF3. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469637
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  • 2
    Electronic Resource
    Electronic Resource
    The performance of density-functional/Hartree–Fock hybrid methods: Cationic transition-metal methyl complexes MCH+3 (M=Sc–Cu,La,Hf–Au) (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 4931-4941 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Hybrid methods, including a mixture of Hartree–Fock exchange and density functional exchange-correlation treatment have been applied to the cationic methyl complexes MCH+3 of the first and third-row transition metals (M=Sc–Cu,La,Hf–Au). Bond dissociation energies and optimum geometries obtained with the "Becke-Half-and-Half-Lee–Yang–Parr'' and "Becke-3-Lee–Yang–Parr'' functionals and from calibration calculations employing quadratic configuration interaction with single and double excitations and with a perturbative estimate of triple excitations are reported. A comparison of the results for the 3d-block species to earlier high-level ab initio calculations and experimental data is carried out in order to assess the reliability of hybrid methods as a practical tool in organometallic chemistry. Furthermore, the bond dissociation energies of the cationic 5d-block transition-metal methyl complexes, many of which have not been investigated so far, are predicted. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469541
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  • 3
    Electronic Resource
    Electronic Resource
    An ab initio molecular orbital study of the structures and energetics of the neutral and cationic CuO2 and CuNO molecules in the gas phase (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 3898-3905 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The interactions of neutral and ionic copper atoms with molecular oxygen and nitric oxide have been examined by using relativistic effective core potentials (ECP) and different ab initio MO methods up to the coupled cluster CCSD(T) approach. For neutral CuO2 the ECP calculations reproduce the results of all-electron calculations which prefer the "side-on'' structure by 0.9 kcal/mol versus an "end-on'' coordination. The binding energy for the "side-on'' complex (2A2) has been calculated to be 9.7 kcal/mol. For the cationic end-on CuO+2 (3Σ+) an identical binding energy (9.7 kcal/mol) results from CCSD(T) calculations; the side-on complex (3B1) is 4 kcal/mol less stable. The singlet state (1A') of the cation is 27 kcal/mol higher in energy and bound with 13.6 kcal/mol with respect to singlet oxygen (1Δ+g) and Cu+ (1S), while the side-on (1A1) state is 3.8 kcal/mol less stable than the 1A' state. For the interaction of neutral Cu with NO the end-on CuNO coordination (1A') with a bonding energy of 10.4 kcal/mol is preferred while the related triplet (3A‘) is 5.5 kcal/mol less stable. In the cationic system [Cu,N,O]+, both isomers, i.e., CuNO+ and CuON+ represent stable species, with CuNO+ (2A') being the more stable one. The bond dissociation energies of these two isomers are calculated to 19.3 and 11.4 kcal/mol, respectively.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467507
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  • 4
    Electronic Resource
    Electronic Resource
    Two isomers of SF•5 and SF+5: Structures and energetics (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 1759-1760 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The apparently conflicting results for the ionization energy of SF•5 and the standard enthalpy of formation of SF+5 reported over the last 25 years have been reinterpreted and brought into line in terms of the existence of square pyramidal (C4v) and trigonal bipyramidal (D3h) isomers of SF•5 and SF+5. New experimental results and theoretical calculations are reported which are consistent with this interpretation. Values are recommended for the ionization energy and standard enthalpies of formation for the two isomers of SF•5 and SF+5.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466603
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  • 5
    Electronic Resource
    Electronic Resource
    Relativistic effects in the cationic platinum carbene PtCH+2 (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 4642-4651 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Fully relativistic four-component Dirac–Fock Coulomb calculations in conjunction with a second-order perturbational estimate for the correlation energy have been performed in benchmark calculations on geometric and electronic structures as well as the binding energy of the cationic platinum carbene complex PtCH+2. The relativistic stabilization of this species amounts to as much as 50 kcal/mol and the combination of relativistic and correlation effects shorten the Pt–C bond length by nearly 1 bohr, changing the bond order from one to two. The relative importance of spin-free and spin-dependent relativistic effects on the geometry, the electronic structure, and the binding energy is evaluated by comparison to the Douglas–Kroll method. Relativistic effective core potentials are shown to describe the spin-free effects reliably. The best theoretical estimate for the bond dissociation energy underestimates the experimental value by 13% due to truncation errors in the one- and n-particle space treatments. The mixed Hartree–Fock/density-functional method Becke3-Lee-Yang-Parr performs surprisingly well with respect to the structure and binding energy of the target molecule. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471210
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  • 6
    Electronic Resource
    Electronic Resource
    Interaction of the Fe+ cation with heavy noble gas atoms (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 4551-4561 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The diatomic iron–noble gas complexes FeAr+, FeKr+, FeXe+, and FeRn+ have been theoretically investigated by means of quantum-chemical calculations including an extensive treatment of electron correlation. Potential energy curves and spectroscopic constants for the lowest 4Δ and 6Δ states are derived from an open-shell coupled-cluster approach and the relative energies of all seven low-lying electronic states are evaluated by the multireference configuration interaction method. While in FeAr+ the lowest quartet and sextet states are found to be energetically almost degenerate, the heavier Fe+–noble gas molecules are predicted to exhibit 4Φ ground states. From a qualitative point of view bonding in these species is shown to be electrostatic in origin with intrinsically higher interaction energies for the quartet as compared to the sextet states. For calibration purposes, also an accurate calculation of the 4F(4s03d7)–6D(4s13d6) energy difference in the atomic Fe+ cation is provided. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470643
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  • 7
    Electronic Resource
    Electronic Resource
    A combined experimental and theoretical study of the neutral, cationic, and anionic Si3N cluster molecule (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 2871-2879 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Collision experiments and high-level ab initio calculations are used for the first characterization of the neutral, cationic, and anionic Si3N cluster molecules. The experimentally observed fragmentation processes are well described by calculated reaction energies of all dissociation channels. In addition, the geometries and harmonic frequencies of SinN (n=1–3) have been calculated for the cationic, anionic, and neutral species.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467601
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  • 8
    Electronic Resource
    Electronic Resource
    Experimental and computational study of neutral xenon halides (XeX) in the gas phase for X=F, Cl, Br, and I (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 8446-8455 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report a combined experimental and theoretical study of the xenon monohalide radicals XeX• (X=F, Cl, Br, and I) together with their cationic and anionic counterparts XeX+ and XeX−. In brief, the XeX+ cations are characterized by reasonably strong chemical bonds with significant charge-transfer stabilization, except for X=F. In contrast, the neutral XeX• radicals as well as the XeX− anions can mostly be described in terms of van der Waals complexes and exhibit bond strengths of only a few tenths of an electron volt. For both XeX• and XeX− the fluorides (X=F) are the most strongly bound among the xenon halides due to significant covalency in the neutral radical, and to the large charge density on fluoride in the XeX− anion, respectively. Mass spectrometric experiments reveal the different behavior of xenon fluoride as compared to the other halides, and in kiloelectron-volt collisions sequential electron transfer according to XeX+→XeX•→XeX− can be achieved allowing one to generate neutral XeX• radicals with lifetimes of at least a few microseconds for X=F and I. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476272
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