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  • 1
    Electronic Resource
    Electronic Resource
    Angle Dependent Sputtering and Dimer Formation from Vanadium Nitride Target by Ar〈sup〉+〈/sup〉 Ion Bombardment (2006)
    s.l. ; Stafa-Zurich, Switzerland
    Advanced materials research Vol. 11-12 (Feb. 2006), p. 607-610 
    Details
    ISSN: 1662-8985
    Source: Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A compact angle-resolved secondary ion mass spectrometer (AR-SIMS) with a specialgeometrical configuration, composing of a differentially pumped micro-beam ion-gun, a tiltablesample stage and a time-of-flight (TOF) mass spectrometer was applied to measure angulardistribution (AD) of secondary ions ejected from VN by oblique 3 keV Ar+ sputtering at roomtemperature. AD of V+ was almost identical with that of N+, strongly suggesting that Gibbsiansegregation did not take place during sputtering. Since the angular dependence of VN+/V+ and V2+/V+intensity ratios was independent of that of N+ and V+ intensities, VN+ and V2+ dimer ions weregenerated via the “as such” direct emission process
    Type of Medium: Electronic Resource
    URL: http://www.tib-hannover.de/fulltexts/2011/0528/01/39/transtech_doi~10.4028%252Fwww.scientific.net%252FAMR.11-12.607.pdf
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  • 2
    Electronic Resource
    Electronic Resource
    Geometries and energy separations of 14 electronic states of Au4 (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 3561-3570 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Multiconfiguration SCF (MCSCF) followed by multireference configuration interaction calculations are carried out on 14 electronic states of Au4 . The low-lying electronic states are studied further using multireference singles + doubles CI (MRSDCI) calculations including excitations from the d shells. The ground state of Au4 is found to be a closed shell 1 A1 state with an equilibrium geometry of rhombus. Two excited states of 3 B2 symmetry with rhombus and square geometries were found to lie 0.98 and 1.12 eV above the ground state. The spin–orbit effects were included using the relativistic configuration interaction method (RCI). Accurate MRSDCI calculations which included up to 1.5 million configurations on the ground states of Au2 and Au3 are also performed with the objective of comparing the binding energies of Au2 –Au4 . The gold tetramer is found to be much more stable in comparison to the trimer and dimer.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457625
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  • 3
    Electronic Resource
    Electronic Resource
    Relativistic calculations of electronic states of TeH (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 4979-4981 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Relativistic configuration interaction calculations of five ω–ω states [3/2, 1/2, 1/2(II), 3/2(II), 5/2] of TeH are carried out. Comparison calculations of the 2Π and 4Π λ–s states are also carried out with the objective of understanding the effect of spin–orbit interaction on the electronic states of TeH. These calculations enable assignment of some of the experimentally observed spectra. The 1/2(II), 3/2(II), and 5/2 states exhibit interesting avoided crossings.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452668
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  • 4
    Electronic Resource
    Electronic Resource
    Electronic states and potential energy surfaces of PdH2: Comparison with PtH2 (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 6955-6961 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Complete active space MCSCF (CASSCF) followed by multireference singles and doubles configuration interaction (MRSDCI) calculations are carried out on 13 electronic states of PdH2 and 9 electronic states of PdH+ . The bending potential energy surfaces of 1A1 and 3A1 electronic states were obtained. The 1A1 surface contains two bent minima (θe =30° and θe =62°) and a higher linear minimum separated by a saddle point. The 3A1 surface is relatively flat in the region of the saddle point. The Pd(1S0 ) atom forms a weak complex with H2 but inserts spontaneously into H2 while the Pd(3D3 ) atom has to surmount a large barrier for insertion into H2. The spin–orbit effects for the electronic states of PdH2 are estimated through relativistic configuration interaction calculations of PdH+ whose d Mulliken population is close to that of the d population of PdH2. The ground state of PdH2 is found to be a weakly bound bent 1A1 state with θe =30° and re (Pd–H)=1.67 A(ring). The electronic state and potential energy surfaces of PdH2 are compared with PtH2. The Pt–H bond is found to be stronger than the Pd–H bond mainly due to relativistic effects. The Pd–H bonds are more ionic than the Pt–H bonds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454392
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  • 5
    Electronic Resource
    Electronic Resource
    Relativistic calculations of electronic states of PdH (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 3981-3985 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Complete active space MCSCF(CASSCF)/first-order configuration interaction (FOCI) calculations followed by relativistic configuration interaction (RCI) calculations are carried out on 2Σ+, 2Π, 2Δ, and 2Σ+(II) λ–s states and 1/2, 3/2, 1/2(II), 3/2(II), and 5/2 ω–ω states of PdH. Our calculations predict that the ground state is 2Σ+1/2. The spin–orbit splitting and contamination of the excited states (2Π and 2Δ) are quite large. The two 3/2 states are quite mixed [3/2(I): 66% 2Δ3/2, 29% 2Π3/2] in character. The spectroscopic properties (Re, Te, De, and ωe) of all the above states are calculated and compared with available experimental results on the ground state of PdD. The Mulliken population analysis of the low-lying states of PdH shows that the 2Σ+ state is ionic (Pd+H−) but the excited 2Π and 2Δ states are a bit more ionic with the same polarity as the ground state. The 3/2 state exhibits an interesting avoided crossing.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452952
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  • 6
    Electronic Resource
    Electronic Resource
    CASSCF/CI calculations of low-lying states and potential energy surfaces of Au3 (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 5587-5590 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Complete active space MCSCF (CASSCF) and second-order configuration interaction (SOCI) calculations of low-lying electronic states [2B2,2A1] of Au3 as well as the 1Σ+g state of Au2 are carried out. The bending potential energy surfaces of 2A1 and 2B2 states are also presented. A barrier is found in the potential energy surface of the 2A1 state in moving from the linear to bent structure. Two nearly-degenerate structures are found for the ground state. The 2Σ+u state arising from the linear structure with an Au–Au bond length of 2.66 A(ring) is only 3.2 kcal/mol below the 2A1 bent state. The equilibrium geometry of the 2A1 state is an isosceles triangle with an apex angle of 54°. The Au3 cluster is found to be more stable than the gold dimer. The effect of d correlation is studied on Au2 by carrying out MRSDCI (multireference singles and doubles CI) calculations on the 1Σ+g state of Au2 which include excitations from the d orbitals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452532
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  • 7
    Electronic Resource
    Electronic Resource
    Ion specificity in fusion of phosphatidic acid-phosphatidylcholine mixed lipid vesicles
    Amsterdam : Elsevier
    Biochimica et Biophysica Acta (BBA)/Biomembranes 601 (1980), S. 453-461 
    Details
    ISSN: 0005-2736
    Keywords: Ion specificity ; Lipid vesicle ; Membrane fusion ; NMR ; Phosphatidic acid ; Phosphatidylcholine
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Biology , Chemistry and Pharmacology , Medicine , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0005-2736(80)90549-0
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  • 8
    Electronic Resource
    Electronic Resource
    Fusion kinetics of phosphatidylcholine-phosphatidic acid mixed lipid vesicles - A proton nuclear magnetic resonance study
    Amsterdam : Elsevier
    Biochimica et Biophysica Acta (BBA)/Biomembranes 599 (1980), S. 81-94 
    Details
    ISSN: 0005-2736
    Keywords: (Lipid vesicle) ; Fusion kinetics ; Phosphatidylcholine-phosphatidic acid ; ^1H-NMR
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Biology , Chemistry and Pharmacology , Medicine , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0005-2736(80)90058-9
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  • 9
    Electronic Resource
    Electronic Resource
    Fusion of phosphatidic acid-phosphatidylcholine mixed lipid vesicles
    Amsterdam : Elsevier
    Biochimica et Biophysica Acta (BBA)/Biomembranes 550 (1979), S. 157-173 
    Details
    ISSN: 0005-2736
    Keywords: Ca^2^+ ; NMR ; Phosphatidic acid ; Phosphatidylcholine ; Vesicle fusion ; ^1^1^3Cd^2^+
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Biology , Chemistry and Pharmacology , Medicine , Physics
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0005-2736(79)90204-9
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  • 10
    Electronic Resource
    Electronic Resource
    Asymmetry requirement for Ca^2^+ induced fusion of phosphatidylcholine-phosphatidic acid vesicles
    Amsterdam : Elsevier
    Biochemical and Biophysical Research Communications 90 (1979), S. 1274-1279 
    Details
    ISSN: 0006-291X
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Biology , Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1016/0006-291X(79)91174-4
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