Isotopic compositions of noble gases, i.e. He Ar Kr and Xe, are measured in natural gases from the Zhongbu gasfield in the Ordos Basin. And heavy noble-gas isotopes (Kr, Xe) are here first used in geochemically studyi...Isotopic compositions of noble gases, i.e. He Ar Kr and Xe, are measured in natural gases from the Zhongbu gasfield in the Ordos Basin. And heavy noble-gas isotopes (Kr, Xe) are here first used in geochemically studying natural gases and gas-source correlation. Isotopic compositions of heavy noble gases in natural gases, especially Xe, show two-source mixing in the Zhongbu gasfield. Gas sources are somewhat different in the northeast and the southwest of the gasfield. Generally, the gas source of the Lower Paleozoic makes a greater contribution in the southwest than in the northeast in the field. Two kinds of gases can be differentiated from isotopic compositions of heavy noble gases and from their relation with the Ar isotopic composition. Therefore, the comprehensive study on isotopic compositions of light and heavy noble gases can supply more useful information on gas-source correlation and tracing.展开更多
On the basis of the calculations and analyses of the intrapair and interpair correlation energy of KX (X = OH, NC) molecules and the results of the transferability of both the innermost intrapair correlation energy an...On the basis of the calculations and analyses of the intrapair and interpair correlation energy of KX (X = OH, NC) molecules and the results of the transferability of both the innermost intrapair correlation energy and the inner core effect of K and X in KX molecules, we defined and calculated the Kδ- and Xδ-correlation contributions to the total correlation energy of KX molecules. With the comparison of the pair correlation energy of K+, X- and KX systems, we present a simple estimation method to estimate the electron correlation energy of strong ionic compound by summarizing the correlation energy of its constituent ion and ionic group. By using this simple method, the reasonable estimation results of the correlation energy of (KOH)2 and (KNC)2 have been obtained at mp2/6-311++G(d) level with Gaussian98 program, and the deviations are very small. Applying the scheme of "Separate Large System into Smaller Ones" to the calculation of electron correlation energy of large ionic compounds, it can not展开更多
基金This work was supported by the State Key Science and Technology Program (Grant No. 99-110-01-03).
文摘Isotopic compositions of noble gases, i.e. He Ar Kr and Xe, are measured in natural gases from the Zhongbu gasfield in the Ordos Basin. And heavy noble-gas isotopes (Kr, Xe) are here first used in geochemically studying natural gases and gas-source correlation. Isotopic compositions of heavy noble gases in natural gases, especially Xe, show two-source mixing in the Zhongbu gasfield. Gas sources are somewhat different in the northeast and the southwest of the gasfield. Generally, the gas source of the Lower Paleozoic makes a greater contribution in the southwest than in the northeast in the field. Two kinds of gases can be differentiated from isotopic compositions of heavy noble gases and from their relation with the Ar isotopic composition. Therefore, the comprehensive study on isotopic compositions of light and heavy noble gases can supply more useful information on gas-source correlation and tracing.
基金This work was supported by the National Natural Science Foundation of China (Grant Nos. 29873023 and 20173027).
文摘On the basis of the calculations and analyses of the intrapair and interpair correlation energy of KX (X = OH, NC) molecules and the results of the transferability of both the innermost intrapair correlation energy and the inner core effect of K and X in KX molecules, we defined and calculated the Kδ- and Xδ-correlation contributions to the total correlation energy of KX molecules. With the comparison of the pair correlation energy of K+, X- and KX systems, we present a simple estimation method to estimate the electron correlation energy of strong ionic compound by summarizing the correlation energy of its constituent ion and ionic group. By using this simple method, the reasonable estimation results of the correlation energy of (KOH)2 and (KNC)2 have been obtained at mp2/6-311++G(d) level with Gaussian98 program, and the deviations are very small. Applying the scheme of "Separate Large System into Smaller Ones" to the calculation of electron correlation energy of large ionic compounds, it can not
