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  • 1
    Online Resource
    Online Resource
    Lithofacies Paleogeography and Geological Survey of Shale Gas (2023)
    Singapore :Springer Nature Singapore :
    Details
    Keywords: Sedimentology. ; Geology. ; Cogeneration of electric power and heat. ; Fossil fuels. ; Sedimentology. ; Geology. ; Fossil Fuel.
    Description / Table of Contents: Introduction -- Analysis of factors controlling shale gas enrichment -- Shale Gas Geological Survey -- Examples—Taking the Ordovician Wufeng Formation-Silurian Longmaxi Formation in Southern Sichuan and its periphery as an example -- Hirnantian Glaciation.
    Abstract: This is an open access book. This book presents new theory and methods on compiling lithofacies paleogeographic maps as a key tool for guiding geological survey on shale gas. The fundamental goal of the shale gas geological survey is to find the ‘dessert’ area. It is therefore suggested that the lithofacies paleogeographic study and the technique of mapping should be a solid scientific basis for shale gas exploration. It takes Ordovician Wufeng-Silurian Longmaxi Formation in Sichuan Basin and its adjacent area as an example to illustrate how to find the ‘dessert’ area of shale gas in geological survey phase by compiling lithofacies paleogeographic map. It’s a valuable reference for both scientific research and teaching courses in the fields of sedimentary lithofacies, paleogeography, stratigraphy, and oil and gas.
    Type of Medium: Online Resource
    Pages: XV, 255 p. 119 illus., 108 illus. in color. , online resource.
    Edition: 1st ed. 2023.
    ISBN: 9789811988615
    Series Statement: The China Geological Survey Series,
    URL: https://doi.org/10.1007/978-981-19-8861-5
    DOI: 10.1007/978-981-19-8861-5
    DDC: 551.3
    Language: English
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  • 2
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    The structure and energetics of Cr(CO)6 and Cr(CO)5 (1992)
    In:  CASI
    Details
    Publication Date: 2019-06-28
    Description: The geometric structure of Cr(CO)6 is optimized at the modified coupled pair functional (MCPF), single and double excitation coupled-cluster (CCSD) and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), and the force constants for the totally symmetric representation are determined. The geometry of Cr(CO)5 is partially optimized at the MCPF, CCSD, and CCSD(T) levels of theory. Comparison with experimental data shows that the CCSD(T) method gives the best results for the structures and force constants, and that remaining errors are probably due to deficiencies in the one-particle basis sets used for CO. The total binding energies of Cr(CO)6 and Cr(CO)5 are also determined at the MCPF, CCSD, and CCSD(T) levels of theory. The CCSD(T) method gives a much larger total binding energy than either the MCPF or CCSD methods. An analysis of the basis set superposition error (BSSE) at the MCPF level of treatment points out limitations in the one-particle basis used. Calculations using larger basis sets reduce the BSSE, but the total binding energy of Cr(CO)6 is still significantly smaller than the experimental value, although the first CO bond dissociation energy of Cr(CO)6 is well described. An investigation of 3s3p correlation reveals only a small effect. In the largest basis set, the total CO binding energy of Cr(CO)6 is estimated to be 140 kcal/mol at the CCSD(T) level of theory, or about 86 percent of the experimental value. The remaining discrepancy between the experimental and theoretical value is probably due to limitations in the one-particle basis, rather than limitations in the correlation treatment. In particular an additional d function and an f function on each C and O are needed to obtain quantitative results. This is underscored by the fact that even using a very large primitive set (1042 primitive functions contracted to 300 basis functions), the superposition error for the total binding energy of Cr(CO)6 is 22 kcal/mol at the MCPF level of treatment.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: NASA-CR-192889 , NAS 1.26:192889
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  • 3
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    On the bond distance in methane (1987)
    In:  CASI
    Details
    Publication Date: 2019-06-28
    Description: The equilibrium bond distance in methane was optimized using coupled-pair functional and contracted CI wave functions, and a Gaussian basis that includes g-type functions on carbon and d-type functions on hydrogen. The resulting bond distance, when corrected for core-valence correlation effects, agrees with the experimental value of 2.052 a(0) to within the experimental uncertainty of 0.002 a(0). The main source of error in the best previous studies, which showed discrepancies with experiment of 0.007 a(0) is shown to be basis set incompleteness. In particular, it is important that the basis set be close to saturation, at least for the lower angular quantum numbers.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: NASA-CR-181436 , NAS 1.26:181436
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  • 4
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    Holographic particle detection (1988)
    In:  CASI
    Details
    Publication Date: 2019-07-13
    Description: The feasibility was studied of developing a novel particle track detector based on the detection of 1p-1s emission radiation from electron bubbles in liquid helium. The principles, design, construction, and initial testing of the detection system have been described in previous reports. The main obstacle encountered was the construction of the liquid-helium tight infrared windows. Despite numerous efforts in testing and redesigning the windows, the problem of window leakage at low temperature persisted. Due to limited time and resources, attention was switched to investigating the possibility of using room-temperature liquid as the detection medium. A possible mechanism was the detection of de-excitation radiation emitted from localized electrons in common liquids where electrons exhibit low mobilities, as suggested in the previous report. The purity of the liquid is critical in this method as the dissolved impurities (such as oxygen), even in trace amounts, will act as scavengers of electrons. Another mechanism is discussed whereby the formation of the superoxide ions by electron scavenging behavior of dissolved oxygen is exploited to detect the track of ionizing particles. An experiment to measure the ionization current produced in a liquid by a pulsed X-ray beam in order to study propertiies of the ions is also reported.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: NASA-CR-183315 , NAS 1.26:183315
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  • 5
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    Structure and energetics of Cr(CO)6 and Cr(CO)5 (1993)
    In:  Other Sources
    Details
    Publication Date: 2019-07-13
    Description: The geometric structures and energetics of Cr(CO)6 and Cr(CO)5 are determined at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory. For Cr(CO)6, the structure and force constants for the totally symmetric representation are in good agreement with experimental data once basis set constants are taken into account. In the largest basis set at the CCSD(T) level of theory, the total binding energy of CR(CO)6 is estimated at around 140 kcal/mol, or about 86 percent of the experimental value. In contrast, the first bond energy of Cr(CO)6 is very well described at the CCSD(T) level of theory, with the best estimated value of 38 kcal/mol being within the experimental uncertainty.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics (ISSN 0021-9606); 98; 5; p. 3978-3989.
    Format: text
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  • 6
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    Bond length, dipole moment, and harmonic frequency of CO (1993)
    In:  Other Sources
    Details
    Publication Date: 2019-07-13
    Description: A detailed comparison of some properties of CO is given, at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), using a variety of basis sets. With very large one-particle basis sets, the CCSD(T) method gives excellent results for the bond distance, dipole moment, and harmonic frequency of CO. In a (6s 5p 4d 3f 2g 1h) + (1s 1p 1d) basis set, the bond distance is about 0.005a0 too large, the dipole moment about 0.005 a.u. too small, and the frequency about 6/cm too small, when compared with experimental results.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics (ISSN 0021-9606); 98; 5; p. 3972-3977.
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  • 7
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    On the bond distance in methane (1988)
    In:  Other Sources
    Details
    Publication Date: 2019-07-12
    Description: The equilibrium bond distance in methane has been optimized using coupled-pair functional and contracted CI wave functions, and a Gaussian basis that includes g-type functions on carbon and d-type functions on hydrogen. The resulting bond distance, when corrected for core-valance correlation effects, agrees with the experimental value of 2.052 a(0) to within the experimental uncertainty of 0.002 a(0). The main source of error in the best previous studies, which showed discrepancies with experiment of 0.007 a(0) is shown to be basis set incompleteness. In particular, it is important that the basis set be close to saturation, at least for the lower angular quantum numbers.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics (ISSN 0021-9606); 88; 6977-698
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  • 8
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    On the dissociation energy of Mg2 (1990)
    In:  Other Sources
    Details
    Publication Date: 2019-07-12
    Description: The bonding in the X 1Sigma(+)g state of Mg2 is investigated using near-complete valence one-particle Slater and Gaussian basis sets containing up to h functions. It is shown that the four-electron complete CI limit can be approached using a sequence of either second-order CI (SOCI) or interacting correlated fragment (ICF) calculations. At the valence level, the best estimate of the dissociation energy D(e) was 464/cm. This is a lower limit and is probably within 5/cm of the complete basis value.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics (ISSN 0021-9606); 92; 5377-538
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