排序方式: 共有73条查询结果,搜索用时 17 毫秒
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利用激光诱导荧光光谱方法研究了对氨基苯甲酸在266 nm条件下光解生成的OH自由基的高分辨振转光谱. 研究发现OH自由基几乎处于振动基态并且它的转动布居符合波尔兹曼分布,转动温度可表征为1040±110 K,相对应的转动能为8.78±0.84 kJ/mol.在2Π3/2和2Π1/2旋轨耦合态中,前者布居占多数;并且Λ分裂态的Π(A′)态占优. 最后讨论了OH自由基来自对氨基苯甲酸光解可能的解离机理. 相似文献
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用266 nm激光解离亚硝基苯(C6H5NO) 产生光解碎片NO,并利用单光子激光诱导荧光(LIF)技术(X2Πν″=0→A2Σ+ν′=0)测得初生态光解产物NO的振转光谱。根据计算所得的模拟光谱对光解碎片NO(X,ν″=0)的转动量子数J″进行了归属,得到量子数最大到J″=50.5的各转动能级的相对布居,这表明光解碎片NO具有较高的转动激发。提出了C6H5NO在266 nm下可能的光解机理。 相似文献
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在两个耦合的势能面12A′和22A′上对N+ND反应进行了非绝热量子动力学研究. 计算了N+ND→N2+D反应和N′+ND→N′D+N反应在5 meV~1.0 eV碰撞能的反应几率和积分截面. 结果发现N+ND→N2+D反应是N+ND反应的主要反应通道.另外,计算了N+ND→N2+D 反应的速率常数. 相似文献
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本文在束-气条件下研究了Sr(~1S),Sr(~3P) Cl_2的化学发光反应。实验压力为10~(-5)~10~(-4)Torr,金属束炉温1000K左右。同时,观测和分析了Sr,Sr~* Cl_2反应产物Sr(A,B)、SrCl_2~*的发光光谱。发现Cl_2压力(pcl_2)较低时,主要生成SrCl~*;而pcl_2增高时(>2×10~(-4)Torr),SrCl_2~*的发射光谱逐渐增强。实验结果表明,SrCl~*是单次碰撞的直接产物,其发光强度(I_(SrCl)~*)与pcl_2、Sr的原子密度均为直线关系,而I_(SrCl_2)~*与pCl_2成二次关系,表明SrCl_2~*是SrCl~*和Cl_2碰撞的产物,与BaCl_2~*的生成机理相同。由实验结果计算而得到的亚稳态Sr~*原子及基态Sr原子在Cl_2中的总消除截面分别为97±5(?)~2及58±5(?)~2。由此估计由亚稳态Sr~*及基态Sr与Cl_2反应生成SrCl(A)的相对光子产率为φ~*/φ~0=115。 相似文献
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Withthedevelopmentofthecomputertechniques,abinitiocalculationbecomesthestrongimplementforstudyingthechemicalreactionsystemandamendssomemechanismsproposedbyexperiment.Forexample,inthephotodissociationofthegloxalat454.5nm,Parmenteretal.measuredamixtureofpro… 相似文献
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Magic number cluster ion Mn5+ and abundant Mn/O cluster ions havc been formed by 532nm laser ablation of MnCO3 solid sample with time-of-flight mass spectroscopy detection. The experimental results show that Mn5+ was formed in the cooler dilute tail region of the plume produced by laser ablation, while Mn/O cluster ions were mainly formed in the hotter dense preceding portion of the plume, they all were produced by postablation cluster growth in the ablation plume. Pentagonal with D(5h) symmetry is the possible structure of Mn5+, which is supported by our ab initio calculation. 相似文献
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Under single-collision beam-gas scattering conditions the reactions Ba+ C_2H, Br、n-C_3H_7Br、1, 2-C_2H_4Br_2、1,3-C_3H_6Br_2 have been studied using laser induced fluore-scence to detect the BaBr X~2∑~+ product. The vibrational distributions, the fractions of the available energy going into vibrational and rotational energy of the BaBr products have been calculated by means. of computer simulation. It has been found that the average vibrationel energies of the BaBr products can be described as a linear function of the mass factors for the reactions Ba+CH_3Br、C_2H_5Br、n-C_3H_7Br、1,3-C_3H_6Br, and that the potential energy surfaces for these reactions are similar. For the reactions Ba+CH_3Br、C_2H_5Br、n-C_3H_7Br, the vibrational increae, but for the reactions Ba+CH_2Br_2、1,2-C_2H_4Br_2、1,3-C_3H_6Br_2, the vibrational excitations of the BaBr products decrease greatly when the number of the carbons increase. 相似文献
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采用密度泛函理论中的B3LYP/6-31G**方法研究了在三乙胺存在下, 从Se-CO-H2O体系中制备H2Se的详细机理. 溶剂效应采用(CPCM)模式, 在相同的方法与基组条件下模拟了该反应. 计算结果表明, 在四氢呋喃溶液中, 反应通过三个能垒(分别是45.4, 8.4和119.9 kJ/mol)的过渡态. 中间产物[(HOOCSe-) ·(Base·H+)]的稳定性与产物接近, 可以和HSe的铵盐共存, 而且, 按照理论计算的结果, 这种物质可以作为还原剂. 相似文献