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Science China Chemistry 2004年第6期47卷 466-479页

作者： SONG Huajie1,2, XIAO Heming1 & DONG Haishan2 1. Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China 2. Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, China Department of Chemistry Nanjing University of Science and Technology Nanjing China Institute of Chemical Materials China Academy of Engineering Physics Mianyang China

The symmetry-adapted perturbation theory (SAPT) that has the ability in decompo- sition of the total interaction energy into physically meaningful components is used to provide a more fundamental understanding of intermolecular forces. This work was motivated by the diffi- culty of standard SAPT in computing the intermolecular interactions for large energetic dimer systems. SAPT based on Kohn-Sham orbitals (SAPT(DFT)) proves computationally efficient for these large systems, but has been shown to perform poorly for interaction energy components. The deficiencies of SAPT(DFT) result from wrong asymptotical behaviors of commonly used exchange-correlation potentials. To remove the deficiencies, two asymptotic corrections by means of van Leeuwen and Baerends (LB) model potential and Fermi-Amaldi (FA) type potential were applied into three small test systems comprising He2, HF2 and (N2)2 and a set of larger ni- tramide dimers at several separations. The results showed that when utilizing newly developed frequency-dependent density susceptibilities (FDDS) technique for computing dispersion energy, the FA asymptotic correction is very effective to circumvent these deficiencies in SAPT(DFT) and yields a good accuracy over the LB correction. The FA corrected SAPT(DFT) approach is capa- ble of correctly predicting all the quantitative trends in binding energies for all test cases and substantially reduces computational cost as compared with the standard SAPT calculations. The successful application of the approach to nitramide dimer demonstrates that it potentially pro- vides a good means to calculate accurately intermolecular forces in larger system such as en- ergetic systems.

关键词： intermolecular interaction, density functional theory (DFT), symmetry adapted perturbation theory (SAPT), asymptotic correction, frequency-dependent density susceptibilities (FDDS).

Correcting method of eddy covariance fluxes over non-flat surfaces and its application in ChinaFLUX

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Science China Earth Sciences 2005年第Z1期48卷 42-50页

作者： ZHU Zhilin, SUN Xiaomin, ZHOU Yanlian, XU Jinping, YUAN Guofu & ZHANG Renhua Institute of Geographic Sciences and Natural Resources Research, Chinese Academy of Sciences, Beijing 100101, China Graduate School of the Chinese Academy of Sciences, Beijing 100039, China Institute of Geographic Sciences and Natural Resources Research Chinese Academy of Sciences Beijing 100101 China Institute of Geographic Sciences and Natural Resources Research Chinese Academy of Sciences Beijing 100101 China Graduate School of the Chinese Academy of Sciences Beijing 100039 China

Although Eddy Covariance (EC) technique is one of the best methods for estimating the energy and mass exchanges between underlying surface and atmosphere in micrometeorology, errors and uncertainties still exist without necessary corrections. In this paper, we will focus on the effect of coordinate system on the eddy fluxes. Based on the data observed over four sites (one farmland site, one grassland site and two forest sites), the effects of three coordinate system transforming methods (Double Rotation-DR, Triple Rotation-TR and Planar Fit-PF)on the turbulent fluxes are analyzed. It shows that (i) the corrected fluxes are more or less than the uncorrected fluxes, which is related mainly to the sloping degree of surface, wind speed and wind direction; and (ii) pitch angle has a sinusoidal dependence on wind direction, especially in the regular sloping terrain; and (iii) PF method is something like the simplification of TR or DR,and there are not obvious distinctions in correction in sloping grassland and flat farmland, but PF method is not suitable for uneven and irregular forest sites.

关键词： eddy covariance fluxes, unhomogeneous surfaces, coordinate transform, correction, ChinaFLUX.

Eddy flux corrections for CO_2 exchange in broad-leaved Korean pine mixed forest of Changbai Mountains

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Science China Earth Sciences 2005年第Z1期48卷 106-115页

作者： WU Jiabing, GUAN Dexin, SUN Xiaomin, YU Guirui, ZHAO Xiaosong, HAN Shijie & JIN Changjie Institute of Applied Ecology, Chinese Academy of Sciences, Shenyang 110016, China Graduate school of the Chinese Academy of Sciences, Beijing 100093, China Institute of Geographic Sciences and Natural Resources Research, Chinese Academy of Sciences, Beijing 100101, China Institute of Applied Ecology Chinese Academy of Sciences Shenyang 110016 China Graduate school of the Chinese Academy of Sciences Beijing 100093 China Institute of Applied Ecology Chinese Academy of Sciences Shenyang 110016 China Institute of Geographic Sciences and Natural Resources Research Chinese Academy of Sciences Beijing 100101 China

Based on analysis of mechanisms causing energy no-closure and nocturnal low fluxes issues for CO2 exchange studies by eddy covariance method, corrections were done with the raw data sets obtained from Changbai Mountains forest flux site, to evaluate the impacts of sonic anemometer tilt, frequency response limitations and advection on estimation of CO2 exchange, respectively. The results show that the planar fit coordinate transforming method is superior to the streamline coordinate transforming method in tilt correction. The latter could cause a systematical underestimation of eddy fluxes relating with the angle of sensor and terrain tilt. The underestimation of CO2 and energy fluxes for frequency response limitations average 3.0% and 2.0% during daytime, respectively, which increase by 9.0% and 5.5% during nighttime, respectively. The corrections of frequency response limitations are closely related to atmospheric stability. The advection loss of CO2 fluxes is dominated by nocturnal vertical advection, which is at least 18% when the horizontal advection is neglected. It is suggested that more work be done to understand the characteristics of horizontal advection and turbulent eddies under a complexcircumstance.

关键词： eddy covariance method, carbon cycle, flux correction, CO2 exchange, tilt correction.