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  • 1
    Electronic Resource
    Electronic Resource
    Electronic structure and chemical bonding of 3d-metal dimers ScX, X=Sc–Zn (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 10738-10748 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The electronic and geometrical structures of the ground and excited states of the homonuclear Sc2, mixed ScTi, ScV, ScCr, ScMn, ScFe, ScCo, ScNi, ScCu, and ScZn 3d-metal dimers and their anions have been calculated using the density functional theory with generalized gradient approximation for the exchange-correlation potential. The ground states of the neutral dimers are found to be 5Σu− (Sc2), 6Σ+ (ScTi), 7Σ+ (ScV), 4Σ+ (ScCr), 3Σ+ (ScMn), 2Δ(ScFe), 1Σ+ (ScCo), 2Σ+ (ScNi), 3Δ(ScCu), and 4Σ+ (ScZn). A natural bond analysis reveals an antiferrimagnetic spin coupling in the ground states of ScCr, ScMn, and ScFe. This is due to the electron transfer from Sc to the opposite atom and specific bond formations. While each dimer has a unique chemical bonding pattern, most curious is the localization of two 4s electrons at both atomic sites in the ground 5Σu− state of Sc2, which leads to formation of two lone pairs and the bonding scheme: (3d+3d)α3(4s+4s)β1. No appreciable sd hybridization is found for the ground states of the ScX dimers except for ScNi. Even though the electron affinities of the ScX dimers are relatively low and do not exceed 1 eV, each ScX− (except ScCo−) possesses at least two states stable towards detachment of an extra electron. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1373693
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic structure of chromium oxides, CrOn− and CrOn (n=1–5) from photoelectron spectroscopy and density functional theory calculations (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 7935-7944 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The electronic structure of CrOn− and CrOn (n=1–5) was investigated using anion photoelectron spectroscopy and density functional theory. Photoelectron spectra of CrOn− were obtained at several photon energies and yielded electron affinities, vibrational and electronic structure information about the neutral CrOn species. Density functional theory calculations were carried out for both the neutrals and anions and were used to interpret the experimental spectra. Several low-lying electronic states of CrO were observed and assigned from photodetachment of the CrO− ground state (6∑+) and an excited state (4∏), which is only 0.1 eV higher. The main spectral features of CrO2− were interpreted based on a C2v CrO2− (4B1). A very weak Cr(O2)− isomer was also observed with lower electron binding energies. Relatively simple and vibrationally resolved spectra were observed for CrO3−, which was determined to be D3h. The CrO3 neutral was calculated to be C3v with the Cr atom slightly out of the plane of the three O atoms. The spectrum of CrO4− revealed a very high electron binding energy. Several isomers of CrO4− were predicted and the ground state has a distorted tetrahedral structure (C2) without any O–O bonding. Only one stable structure was predicted for CrO5− with a superoxo O2 bonded to a C3v CrO3. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1405438
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  • 3
    Electronic Resource
    Electronic Resource
    Density functional investigation on the electron affinity of the CFnClm series, n+m=3 and 4 (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 7072-7080 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The results of calculations on the electronic and geometrical structure of the CFnClm and CFnClm− series, n+m=3 and 4, are used for estimating the vertical (EAvert) and adiabatic (EAad) electron affinities of the neutral species and fragmentation energies of the upper decay channels. The calculations were carried out within a local spin density approximation supplemented with a nonlocal gradient correction to the exchange. All the anions considered are found to be stable toward the loss of an extra electron and dissociation, except for CF4− which possesses the negative EAad. All the neutral fluorochloromethanes are shown to have the negative EAvert, whereas the EAvert of CF3 and CFCl2 is positive and that of CF2Cl and CCl3 is close to zero. The EAad value of the CFkCl3−k radicals is found to be closely related to the presence of a CF2 or CCl2 fragment inside a given radical.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464750
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  • 4
    Electronic Resource
    Electronic Resource
    A density functional investigation on the structure and stability of the SiFn and SiF−n series, n=1–5 (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 3906-3912 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The electronic and geometrical structure of the ground and low lying excited states of the SiFn and SiFn− series (n=1–5) are calculated within a local spin density approximation (LSDA) augmented with the nonlocal gradient corrections to the exchange functional. Energies of fragmentation through different decay channels, evaluated for both series, are in good accord with the experimental data and results of the post-Hartree–Fock (HF) calculations. The adiabatic electron affinity (EAad) of all the title neutrals is estimated for the first time. The SiF4− anion is found to be stable towards dissociation and its neutral precursor possesses the near-zero EAad. The SiF5− anion is highly stable towards dissociation although stability of its neutral precursor, SiF5, is close to zero threshold. The intriguing peculiarity of the anions consists in nearly the same energy for the fluorine anion detachment that means an approximate equality of the affinity to F− for all the neutral silicon fluorides considered.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466135
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  • 5
    Electronic Resource
    Electronic Resource
    A theoretical investigation on the molecular and electronic structure of the SFn compounds n=1–5 and their singly charged negative ions (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 7623-7632 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The electronic and molecular structures of binary sulphur fluorides SFn (n=1,5) as well as their singly charged anions have been studied by a computational method based on density functional theory. Ground state conformations as well as geometries for all excited states below 4 eV are presented for SFn and SF−n. It was found that all anions have more than one state which is stable with respect to ligand dissociation and electron detachment. Calculations have been carried out on the first S–F ligand dissociation energy D(SFn−1−F), as well as the adiabatic electron affinity EAad. The D(SFn−1−F) and EAad values made it possible to estimate decomposition energies for SF−n with respect to different fragmentation channels. The topmost dissociation channel of SF−n corresponds to the SFn−1+F− decay, followed by the SFn−2+F−2 dissociation. The electronic structure of binary sulphur fluorides is largely determined by the four 3sS and 3pS sulphur orbitals. The sulphur based orbitals are either nonbonding or antibonding with respect to the fluorine atoms and make up the highest occupied and lowest unoccupied orbitals in all systems. The shapes of the sulphur fluorides and their anions have been rationalized in terms of these four orbitals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462415
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  • 6
    Electronic Resource
    Electronic Resource
    Density functional investigation of the structure and stability of SFnCl, n = 1-5, and their anions SFnCl- (1992)
    s.l. : American Chemical Society
    Inorganic chemistry 31 (1992), S. 1909-1913 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00036a034
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  • 7
    Electronic Resource
    Electronic Resource
    Theoretical estimation of the maximal value of the first, second and higher electron affinity of chemical compounds (1990)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 94 (1990), S. 2256-2259 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100369a012
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  • 8
    Electronic Resource
    Electronic Resource
    Theoretical study on neutral and anionic halocarbynes and halocarbenes (1991)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 95 (1991), S. 7220-7228 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100172a024
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  • 9
    Electronic Resource
    Electronic Resource
    Structures of CCln- and Cln- anions (n = 1-4) according to results of local density functional calculations (1991)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 95 (1991), S. 5773-5783 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100168a014
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  • 10
    Electronic Resource
    Electronic Resource
    A Density Functional Investigation of the Geometrical and Electronic Structure of the SiCln and SiCln- Series, n = 1-5 (1994)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 1570-1575 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100057a007
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