排序方式: 共有121条查询结果,搜索用时 46 毫秒
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探讨了原子和分子的状态函数满足的三个条件:歧点条件、维里定理和能量梯度平均值为零的定理。施加这些条件于类氦离子的试探函数而得到的相关函数可作为原子中电子对的相关函数。 相似文献
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The mechanism of the cycloadditohn reaction of singlet difluorosilylene with formaldehyde have been studied by RHF/6-311G* gradient method. The electron correlation energy corrections of energies for all the structures were computed using second-order Moller-Plesset perturbation theory(MP2). The results show that this reaction proceeds via two steps:1)Difluorosilylene and formaldehyde form an intermediate complex, it is an exothermal reaction with no barrier.2) The intermediate complex isomerizes to form the product, after being corrected by zero-point energies, the barrier is 127.28 kJ•mol-1 (MP2/6-311G* 6-311G*). 相似文献
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In this paper, the process of the reactive collision of the atom H (~2S) with the moleculeO_2(~3∑_g~-) has been simulated on the ab initio potential surface, and the dynamics of thissystem has been studied at low collision energy, E = 0.3eV, with O_2 in quantum statesv(vibration quantum number) = 2, j(rotational quantum number) = 1, 20, 40, 60, 80, 100.The results of calculations have shown: (1) the maximum impact parameter at which thereaction occurs is 4. 5a_0, (2) the impact parameter b at which the reaction probability ismaximum decreases as j increases, (3) the reaction cross section monotonically increasesas j increases, (4) for inelastic collisions, in which b is small and j is large, both thevibration v' and rotation quantum numbers j' of the product O_2 fall down obviously, andfor reactive collisions, the products OH(~2π) are almost in vibration ground states, but theprobabilities of excited vibration states increase obviously as j increases, and the populationinversion even appears at j = 10 相似文献
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用LCAC—SW法计算H+H2(0)→H2+H一维共线反应几率 总被引:1,自引:0,他引:1
用排列通道线性组合散射波方法计算了一维共线反应H+H2(0)→H2+JH的反应几率。在采用较小基组的情况下,得到了与精确量子计算数值相吻合的结果。 相似文献
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