Molecular Application of a State Specific Multi-Reference Brillouin-Wigner Perturbation Theory

The single reference second order Brillouin-Wigner perturbation theory recently developed, which eliminates its size-extensivity error, has been generalized to state-specific, multi-reference （SS-MR）, BWPT2 providing a size-extensive correction to the electron correlation problem for systems that demand the use of a multi-reference function. Illustrative numerical tests of the size-extensivity corrections are made for widely used molecules in their ground states, which are pronounced multi-reference characteristics. We have implemented two-reference and three-reference cases for CH2, BH and bond breaking process in the ground states of HF molecules. The results are compared with the rigorously size-extensive methods such as the M^ller-Plesset perturbation theory, i.e., MP2, full configuration interaction （Full-CI） and allied methods using the same basis sets.

On Specificity of Politeness —— Contrastive Study of Western and Chinese Concepts of Politeness

Politeness is a social phenomenon, a means to achieve good interpersonal relationships, and a norm imposed by social conventions. Politeness is universal, that is, it can be observed as a phenomenon in all cultures. It is resorted to by speakers of different languages as a means to an end, and it is recognized as a norm in all societies. Despite its universality, the actual manifestations of politeness, the ways to realize politeness, and the standards differ in different cultures. Politeness is, to some extent, culture-specific.

Performance analysis of a solar-aided power generation(SAPG) plant using specific consumption theory

In contrast to a traditional coal-fired power generation plant where steam extracted from a turbine is used to preheat the feedwater in all preheating stages, a solar-aided power generation(SAPG) plant uses solar heat to replace a part or all of the extracted steam in one or more preheating stages. The performance of an SAPG plant with different replacements is investigated in this study by using specific consumption theory(SCT). Fuel-specific and cost-specific consumption models for SAPG plants are built based on the SCT. A typical 330 MW coal-fired power plant is used as the study case. The performance of the SAPG plant in terms of specific consumption, with steam obtained from the first through the eighth(except for the fourth) stages of extraction replaced by solar heat, is compared with that of the reference coal-fired power plant. The fuel-specific consumption of the SAPG plant is determined to be lower than that of the reference coal-fired power plant. The fuel-specific consumption accrual distribution in SAPG plants is used to assess the effect of each individual replacement. Effective strategies to reduce the specific costs of the SAPG and coal-fired power plants are proposed based on the results of this study.

A Consistent Set of Thermodynamic Data for Iron and Reevaluation of Green Rusts and Fougerite Solubilities

Over the last ten years, several comprehensive reviews of iron thermodynamics data were published. This work aims to： （i） propose a consistent set of Gibbs free energies （AfG~） of ferrous hydroxide, Fe（OH）2.cr and of synthetic Green rusts I and II; （ii） check the consistency of the data of these isostructural compounds by means of a correlation obtained with electronegativities of the anions. Experimental data are concentrations in aqueous solutions and pH, and must be processed to obtain ionic activity products （lAP）. The model of Specific Interaction Theory （SIT） was used here. Firstly, some complexes whose existences are doubtful were removed from the SIT database. The new modified database is given here. Secondly, experimental data were processed. Thirdly, the following relation of regression between Gibbs free energies of formation of Green rusts and normalized Allred-Rochow electronegativities of anions was obtained as： △fG0 = -488.354 -353.11 （x/n）, r = -0.994. This relation was then used to assess the Gibbs free energy of formation for GR1-OH, simply written as Fe3（OH）7.

Study on the Complexation of Molybdenum（Ⅵ） with Iminodiacetic Acid and Ethylenediamine-N,N′-diacetic Acid by Specific Ion Interaction and Debye-Hückel Theories

Complexation of two ligands, iminodiacetic acid and ethylenediamine-N,N′-diacetic acid, with molybdenum（Ⅵ） was studied in aqueous solutions. Molybdenum（Ⅵ） forms a mononuclear complex with the aforementioned ligands of the type MoO3L^2-. All measurements have been carried out at 25 ℃ and different ionic strengths ranging from 0.1 to 1.0 mol·L^-1 of NaClO4, with the pH justified to 6.0. Equilibrium concentration products and stoichiometry of the complexes have been determined from a combination of potentiometric and UV spectroscopic measurements. Comparison of the ionic strength effect on these complex formation reactions has been made using a Debye-Hückel type equation and Bronsted-Guggenheim-Scatchard specific ion interaction theory （SIT）. Debye-Hückel theory predicted the first order effects on simple electrolyte solutions. Interactions between the reacting species and the ionic medium were taken into account in the SIT model. All of the calculations have been done by the computer program Excel 2000.