The results indicate that the spin-multiplicity states of the ground-state clusters are respectively 4,3,2,1,2 and 1,and FeB_4 is the most stable of the clusters.

U5f-O2p bond dominates in the U-O bonding, while there are strong bonds between U6p, U6d, U7s and d-s hybridizing orbitals with O2s aloud orbital. The calculated results with dif- ferent spin multiplicity show that the ground state of UO_2~(2+) prefer ~1∑_g~+.

Methods A density functional theory was used when the geometry optimization and frequencies analysis were performed by Gauss98 code under the UB3LYP/LanL2DZ level, considering the spin of electron.

In this survey 20 patients with AHA were studied. The youngest patient was 2 months old and the eldest 13 years. In the majority of patients, anemia is severe with a sudden onset. In 75% of these patients the disease were induced by various acute infections. 18 cases contain the warmreacting antibody in the serum, 1 case was diagnosed as acute cold agglutinin disease and 1 case had paroxysmal cold hemoglobinuria. All of these cases were followed-up for 3 months to61/2 years, two cases died from the underlying...

In this survey 20 patients with AHA were studied. The youngest patient was 2 months old and the eldest 13 years. In the majority of patients, anemia is severe with a sudden onset. In 75% of these patients the disease were induced by various acute infections. 18 cases contain the warmreacting antibody in the serum, 1 case was diagnosed as acute cold agglutinin disease and 1 case had paroxysmal cold hemoglobinuria. All of these cases were followed-up for 3 months to61/2 years, two cases died from the underlying diseases. In this paper the etiology, the characteristics of clinical manifestations, and the antibody type, particularly for red cell autoagglutination (RAA) were discussed. It is suggested that warm antibody type AHA too may show RAA.

For speeding up and time-saving in the calculation of potential energy curve using quantum chemical Ab initio method some efficient algorithm techniques are reported taken the systems Zn_2~+ and Zn_2~(32+) as an example.The molecular integrals in the points which belong to two curves respectively and have the same geometry configurations despite possible difference for their spin multiple or electron number can be evaluated once enough with the speed of computation increasing by several times.During the change...

For speeding up and time-saving in the calculation of potential energy curve using quantum chemical Ab initio method some efficient algorithm techniques are reported taken the systems Zn_2~+ and Zn_2~(32+) as an example.The molecular integrals in the points which belong to two curves respectively and have the same geometry configurations despite possible difference for their spin multiple or electron number can be evaluated once enough with the speed of computation increasing by several times.During the change of the whole geometry configuration the molecular integrals of the kept still local needn't be evaluated repeatedly.The difference of the corresponding two-electron integrals between two neighbor points and its distribution are exposed and it is proposed that most of the two-electron integrals with four different indices would be used each other for neighbor points.After the similarity of the wave funcfion properties for neighbor points is researched quantitatively, it is shown that the acquired wave function is a good approximation for neighbor points and can be used as their trial one with the necessary iteration number to be reduced by about 1/6 in SCF procedure.These techniques are also useful for the calculation of potential energy surface using Ab initio method.

By using the branching diagram on number of states of (?)iycn spin multiplicity arising from N unpaired electrons, and the bilateral sy(?)metry of all arrangements for ±M_L, a simple method for obtainig term syml(?) from a configuration of equivalent electrons is deduced. Furuhermore, on (?)metrical properties of vecior coupling coefficients, a more simple rule for (?)b'aining term symbols from a configuration of two equivalent electrons is postulated.