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121.
Density functional method (DFT) (B3p86) of Gaussian98 has been used to optimize the structure of the Tc_2 molecule. The result shows that the ground state for Tc_2 molecule is an 11-multiple state and its electronic configuration is {}^{11}Σ_g^-, which shows the spin polarization effect of Tc_2 molecule of a transition metal element for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher energy states. So, that the ground state for Tc_2 molecule is an 11-multiple state is indicative of the spin polarization effect of Tc_2 molecule of a transition metal element: that is, there exist 10 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Tc_2 molecule is minimized. It can be concluded that the effect of parallel spin of the Tc_2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell--Sorbie potential functions with the parameters for the ground state {}^{11}Σ_g^- and other states of Tc_2 molecule are derived. Dissociation energy D_e for the ground state of T_{c2} molecule is 2.266eV, equilibrium bond length R_e is 0.2841nm, vibration frequency ω_e is 178.52cm^{-1}. Its force constants f_2, f_3, and f_4 are 0.9200aJ·nm^{-2}, --3.5700aJ·nm^{-3}, 11.2748aJ·nm^{-4} respectively. The other spectroscopic data for the ground state of Tc_2 molecule ω_eχ_e, B_e, α_e are 0.5523cm^{-1}, 0.0426cm^{-1}, 1.6331×10^{-4}cm^{-1} respectively. 相似文献
122.
123.
Shujiang Tu Fang Fang Tuanjie Li Songlei Zhu Xiaojing Zhang 《Journal of heterocyclic chemistry》2005,42(4):707-710
A series of pyrimidoquinoline derivatives were synthesized through one‐pot condensation of 2,6‐diaminopyrimidin‐4‐one, aldehyde and cyclic a 1,3‐dicarbonyl compound in glycol under microwave irradiation without catalyst. The protocol in the absence of catalyst has the advantage of good yield (87‐95%), short reaction time (4‐7 min) and an environmentally friendly technique. 相似文献
124.
125.
The vibrational dynamics of protein folding is analyzed in the framework of Tsallis statistics. We employ exact expressions
for classical harmonic oscillators by considering the unnormalized constraints. As q→1, we show that these approximations agree with the result of Gaussian network model. 相似文献
126.
Vinod Kumar Pragya Das R.P. Singh S. Muralithar R.K. Bhowmik 《The European Physical Journal A - Hadrons and Nuclei》2003,17(2):153-157
The fusion evaporation reaction 122Sn(14N, 4n)132La was used to populate the high-spin states of 132La at the beam energy of 60 MeV. A new band consisting of mostly E2 transitions has been discovered. This band has the interesting links to the ground state 2- and the isomeric state 6-. A new transition of energy 351 keV connecting the low-spin states of the positive-parity band based on the πh
11/2 ⊗ νh
11/2 particle configuration, has been found. This has played a very important role in resolving the existing ambiguities and inconsistencies
in the spin assignment of the band head.
Received: 12 August 2002 / Accepted: 18 March 2003 / Published online: 7 May 2003 相似文献
127.
The results of a numerical study are described in which the interactions of a primary shock wave with a secondary diaphragm
in expansion tubes are taken into account. The developing wave pattern in the interacting process of the shock with a secondary
diaphragm are visualized by many kinds of figures (e.g., the time-distance diagrams of the wave phenomena on the axis, the
acoustic impedance contours, and the time histories of the pitot pressure on the axis), and the influences of the shape and
rupture process of the diaphragm on the quality of the test gas are explored. 相似文献
128.
For an arbitrary bounded closed set E in the complex plane with complement Ω of finite connectivity, we study the degree of convergence of the lemniscates in Ω. 相似文献
129.
A T Brint 《The Journal of the Operational Research Society》2003,54(11):1177-1188
The annual turnover of online auctions is already in tens of billions of dollars and this amount is predicted to grow substantially over the next few years. Hence, it is important to know how buyers and sellers can influence their chances of success. Therefore, data were collected from eBay auctions for three different categories of collectible items, namely those with a published guide price, those with a rough guide price and those having no easily obtainable guide price. The options available to buyers and sellers of items were then analysed. It was found that it was hard for the seller to influence an item's achieved price significantly, apart from items with no guide price where the starting price could have an effect. Most bidders bid close to the current value and so there were insufficient data to determine the consequences of timing on the placing of high bids. For low bids, delaying a bid was found to improve significantly the chances of winning for one of the data sets. 相似文献
130.
Chin-Tsang Chiang Mei-Cheng Wang 《Annals of the Institute of Statistical Mathematics》2004,56(1):87-100
This paper proposes kernel estimation of the occurrence rate function for recurrent event data with informative censoring.
An informative censoring model is considered with assumptions made on the joint distribution of the recurrent event process
and the censoring time without modeling the censoring distribution. Under the validity of the informative censoring model,
we also show that an estimator based on the assumption of independent censoring becomes inappropriate and is generally asymptotically
biased. To investigate the asymptotic properties of the proposed estimator, the explicit form of its asymptotic mean squared
risk and the asymptotic normality are derived. Meanwhile, the empirical consistent smoothing estimator for the variance function
of the estimator is suggested. The performance of the estimators are also studied through Monte Carlo simulations. An epidemiological
example of intravenous drug user data is used to show the influence of informative censoring in the estimation of the occurrence
rate functions for inpatient cares over time. 相似文献