The density functional theory （B3LYP, B3P86） and the quadratic configuration-interaction method including single and double substitutions （QCISD（T）, QCISD） presented in Gaussian03 program package are employed to...The density functional theory （B3LYP, B3P86） and the quadratic configuration-interaction method including single and double substitutions （QCISD（T）, QCISD） presented in Gaussian03 program package are employed to calculate the equilibrium internuclear distance Re, the dissociation energy De and the harmonic frequency We for the XIEg＋ state of sodium dimer in a number of basis sets. The conclusion is gained that the best Re, De and We results can be attained at the QCISD/6-311G（3df,3pd） level of theory. The potential energy curve at this level of theory for this state is obtained over a wide internuclear separation range from 0.16 to 2.0 nm and is fitted to the analytic Murrell-Sorbie function. The spectroscopic parameters De, DO, Re, ωe, ωe Xe, αe and Be are calculated to be 0.7219 eV, 0.7135 eV, 0.31813 nm, 151.63 cm^-1, 0.7288 cm^-1, 0.000729 cm^-1 and 0.1449 cm^-1, respectively, which are in good agreement with the measurements. With the potential obtained at the QCISD/6-311G（3df,3pd） level of theory, a total of 63 vibrational states is found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The vibrational level, corresponding classical turning point and inertial rotation constant are computed for each vibrational state. The centrifugal distortion constants （Dr Hv, Lv, Mv, Nv and Ov） are reported for the first time for the first 31 vibrational states when J = 0.展开更多
This note is denoted to establishing sharp distortion theorems for subclasses of α-Bloch mappings defined in the unit ball of C^n with critical points. Furthermore, the estimates of Bloch constant with respect to the...This note is denoted to establishing sharp distortion theorems for subclasses of α-Bloch mappings defined in the unit ball of C^n with critical points. Furthermore, the estimates of Bloch constant with respect to these subclasses are given.展开更多
A real-size experiment on 11 tubes was done to study the performance o f centrifugal concrete-filled steel tubes under bending and torsion. This pape r first introduces the relevant operating method,equipment,subjects...A real-size experiment on 11 tubes was done to study the performance o f centrifugal concrete-filled steel tubes under bending and torsion. This pape r first introduces the relevant operating method,equipment,subjects and process es. The factors that affect deformation and stiffness and the break mechanism un der different loading were studied. Experimental stress analysis showed that the values of practical critical stress of steel tubes accorded well with the MISES Yielding Rule. The correlative equation (on the bearing capacity of a structura l member under bending and torsion) deduced in this study may provide valuable reference for the design of this structural member.展开更多
基金Project supported by the National Natural Science Foundation of China （Grant No 10574039）, the Henan Innovation for University Prominent Research Talents （Grant No 2006KYCX002） and the Natural Science Foundation of Henan Province （Grant Nos 2006140008 and 2007140015）.
文摘The density functional theory （B3LYP, B3P86） and the quadratic configuration-interaction method including single and double substitutions （QCISD（T）, QCISD） presented in Gaussian03 program package are employed to calculate the equilibrium internuclear distance Re, the dissociation energy De and the harmonic frequency We for the XIEg＋ state of sodium dimer in a number of basis sets. The conclusion is gained that the best Re, De and We results can be attained at the QCISD/6-311G（3df,3pd） level of theory. The potential energy curve at this level of theory for this state is obtained over a wide internuclear separation range from 0.16 to 2.0 nm and is fitted to the analytic Murrell-Sorbie function. The spectroscopic parameters De, DO, Re, ωe, ωe Xe, αe and Be are calculated to be 0.7219 eV, 0.7135 eV, 0.31813 nm, 151.63 cm^-1, 0.7288 cm^-1, 0.000729 cm^-1 and 0.1449 cm^-1, respectively, which are in good agreement with the measurements. With the potential obtained at the QCISD/6-311G（3df,3pd） level of theory, a total of 63 vibrational states is found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The vibrational level, corresponding classical turning point and inertial rotation constant are computed for each vibrational state. The centrifugal distortion constants （Dr Hv, Lv, Mv, Nv and Ov） are reported for the first time for the first 31 vibrational states when J = 0.
基金Supported by the National Natural Science Foundation of China(11471111,11571105,11671362)Supported by the Natural Science Foundation of Zhejiang Province(LY16A010004)
文摘This note is denoted to establishing sharp distortion theorems for subclasses of α-Bloch mappings defined in the unit ball of C^n with critical points. Furthermore, the estimates of Bloch constant with respect to these subclasses are given.
文摘A real-size experiment on 11 tubes was done to study the performance o f centrifugal concrete-filled steel tubes under bending and torsion. This pape r first introduces the relevant operating method,equipment,subjects and process es. The factors that affect deformation and stiffness and the break mechanism un der different loading were studied. Experimental stress analysis showed that the values of practical critical stress of steel tubes accorded well with the MISES Yielding Rule. The correlative equation (on the bearing capacity of a structura l member under bending and torsion) deduced in this study may provide valuable reference for the design of this structural member.
