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  • 1
    Electronic Resource
    Electronic Resource
    Electronic states of Cu+4, Ag+4, and Au+4: Interpretation of the optical spectra of Cu+4 (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 2923-2927 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Complete active space multiconfiguration self-consistent field followed by single-reference and multi-reference CI calculations which included up to 1.1 million configurations are carried out on Cu+4, Ag+4, and Au+4. The ground states of all three ions are found to be X 2B1u states with equilibrium geometries of rhombus. We compute the atomization energies of Cu+4, Ag+4, and Au+4 as 6.2, 5.2, and 7.3 eV, respectively, in agreement, with the experimental prediction for AE(Cu+4) 〈 6.8 eV by Jarrold and Creegan. Calculations of excited states reveal a low-lying 2B2u excited state (Te ∼ 6000–7000cm−1) for all three M+4. For Cu+4 we also studied the excited 2Ag, 2B1g, and 2B2g states. Our calculations show that the optical spectra of Cu+4 observed by Jarrold and Creegan in the 690 nm region are due to the (Cud → s)2B1g–X2B1u transition while one of the unassigned bands in the 420–490 nm region is due to the 2Ag–X2B1u transition of Cu+4 which is predominantly a valence transition. Our calculations support the complex vibronic structure of the 690 nm system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459814
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  • 2
    Electronic Resource
    Electronic Resource
    Laser vaporization/rare gas matrix-isolation electron spin resonance studies of PdH+2, PdD+2, PdH, and PdD: Theoretical investigation of PdH+2 (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 2721-2732 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The reactive laser vaporization of palladium metal in the presence of H2(g) has been used to generate and trap neutral and charged palladium hydride radicals in neon and argon matrices for electron spin resonance investigations. The radicals identified are: 0PdH+2, 105PdH+2, 0PdD+2, 105PdD+2, 0PdH, 0PdD, 105PdH, and 105PdD. The electron spin resonance results prove that the H atoms are equivalent in PdH+2 but it cannot be determined for certain whether a highly bent 2A1 ground state complex or a linear 2Σ state is being observed, although the evidence seems to favor the 2A1 state. The observed nuclear hyperfine properties (A and g tensors) are best accounted for by assigning the unpaired electron predominantly to 4d2z/5s orbitals on the metal in PdH+2 with only about 3% of the spin density on each H atom. Electron spin resonance results for PdH constitute the first observations for a diatomic metal hydride radical trapped in a neon matrix. The magnetic parameters (MHz) for 105PdH+2 in a neon matrix at 4 K are: g⊥=2.568(2); g(parallel)(approximately-equal-to)1.92; A⊥(105Pd)=−713(2); A(parallel)(105Pd)=−688(15); A⊥(H)=45(1). Multireference SCF (MCSCF) and configuration interaction (CI) calculations were conducted for PdH+2 to calculate the energies and gross population distributions in the lowest-lying electronic states. The lowest of these, the 2A1 state, has a calculated stabilization energy of 9.3 kcal/mol relative to Pd+(4d9)+H2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458580
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  • 3
    Electronic Resource
    Electronic Resource
    Influence of arbuscular mycorrhizae on growth, leaf yield and phosphorus uptake in mulberry (Morus alba L.) under rainfed, lateritic soil conditions (1999)
    Springer
    Biology and fertility of soils 29 (1999), S. 98-103 
    Details
    ISSN: 1432-0789
    Keywords: Key words Mulberry ; Phosphate mobilization ; Glomus etunicatum ; Glomus fasciculatum ; Glomus mosseae
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Geosciences , Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Notes: Abstract  A field experiment was conducted to study the effect of arbuscular mycorrhizal association in mulberry saplings var. S1, together with two levels of phosphate, on growth characters, leaf yield and phosphorus uptake. The experiment was conducted in the period 1995 to 1997 at the Technical Service Centre, Kashipur, Purulia (West Bengal) under rainfed, lateritic soil conditions. Pooled data analysis revealed that there was no significant variation among the treatments in most of the characters except height of plant and leaf moisture percentage. Plant height in both treatments with Glomus mosseae was significantly less than in the others, while there was significant reduction in moisture percentage in G. fasciculatum with 25 kg of phosphate and G. mosseae with 10 kg of phosphate ha–1 year–1 than in other treatments. There was no significant season–treatment effect on any of the parameters. Considering all the quantitative and qualitative characters, G. fasciculatum together with the most economic dose of phosphate showed more promising performance than G. etunicatum and G. mosseae with different doses of phosphate fertilizer. At 80% of the recommended dose of inorganic phosphate fertilizer, Rs 534.0 were earned as net profit.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s003740050531
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  • 4
    Electronic Resource
    Electronic Resource
    On the connection between semiempirical molecular orbital theories and effective hamiltonians: A constrained variational point of view (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 415-422 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The idea of interpreting the semiempirical MO theories from a constrained variational point of view is explored. A density-based approach is developed for calibrating the parameters of useful semiempirical Hamiltonians of molecular electronic structure theory. Results of some numerical experiments with model Hamiltonians of constrained variational origin are reported.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370412
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