Golden-rule treatment on the ClO/ClO+ electron-transfer system

The structures, properties and electron transfer reactivity of the ClO/ClO+ coupling system are studied in this paper at ab initio (HF and MP2) levels and the density functional theory (DFT: B3LYP, B3P86, B3PW91) levels employing 6311 + G(3df) basis set and on the basis of the golden-rule of the time-dependent perturbation theory. Investigations indicate that the results got from the B3LYP method employing 6-311 + G(3df) basis set is in excellent agreement with the experiment. The activation energies, the stabilization energies and the electronic coupling matrix elements have also been calculated by using the B3LYP/6-311 + G(3df) method, and then the electron transfer rates are determined at this level. The electronic coupling matrix element of EC.6 is very small, only 0.03 kcal/mol, while that of EC.7 is the biggest, being 12.41 kcal/mol, the corresponding electron transfer rate is also the fastest among these seven encounter complexes. The averaged electron transfer rate is about 1.672 X 10(11) M-1 s(-1). It is indicated that the structures optimized by B3LYP method are more reliable than the results got from the other four methods. It also testified that the electronic coupling matrix element is the vital factor that significantly affects the electron transfer rate. (C) 2003 Elsevier B.V. All rights reserved.

Theoretical study on the ClO/ClO- system electron-transfer reactivity by the golden-rule

The structures, properties and electron transfer reactivity of the ClO/ClO- coupling system are studied in this paper at ab initio (UHF and UMP2) levels and the Density Functional Theory (DFT: UB3LYP, UB3P86, UB3PW91) levels employing 6311 + G(3df) basis set and on the basis of the Golden-rule of the time-dependent perturbation theory. Investigations indicate that the results obtained using the UB3LYP method employing 6-311 + G(3df) basis set is in excellent agreement with the experiment. For this coupling system, six stable coupling modes have been found which correspond to six different encounter complexes and denote six different electron transfer mechanism: four O-O directly linked structures (one collinear: D-h, one anti-parallel: C-s, two twist: C-2) and two Cl-O linked structures (cis- and anti- C-s structures). The activation energies, the stabilization energies and the electronic coupling matrix elements have also been calculated for the electron transfer reactions via these six different mechanism at the UB3LYP/6-311 + G(3df) level, and then the electron transfer rates are determined at the same level. The most favorable coupling mode to the electron transfer is the anti-parallel mechanism. The averaged electron transfer rate is about 5.58 X 10(11) M-1 s(-1). It is also implied that the B3LYP method can give more reasonable results for the electron transfer reactivity of this system. (C) 2003 Elsevier B.V. All rights reserved.

浅析旱作农业技术在黄土高原退耕还林(草)之后的作用——为朱总理’99,8,7讲话而作

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以生态安全面临着严重威胁的干旱区民勤绿洲为例,应用GIS、RS技术,从绿洲耕地风蚀潜在危险性、水资源利用与空间分布、作物安全生长格局与绿洲防护体系变化四个方面,对该绿洲近14a间生态安全状况进行了系统分析。研究结果表明:绿洲土壤风蚀潜在危险性逐年增大。地下水埋深持续下降,5～20m的地下水埋深区域面积比例由1987年的39 6%上升到2001年的62 1%。地下水矿化度在绿洲的北部表现为上升的发展趋势。作物安全生长格局变化显示春小麦与棉花的安全生长面积由1987年占绿洲总面积的63 8%和91 5%下降到2001年的56 2%和71 3%。由林地与荒草地组成的绿洲防护体系逐年被破坏。地表水资源的逐年减少是绿洲生态安全状况不断下降的主导因素,而人类不断扩大耕地面积,以及毁林、毁草开荒等行为进一步加剧了生态环境的恶化,使绿洲生态安全水平逐年减低。

微波消解-ICP-AES法同时测定蛹虫草中8种微量元素

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