We have calculated one - and two - photon absorption cross sections of the lowest excited states of a series of molecules combined with benzene , stilben , thiophene as center attached with amine , diphenylamine , diethylamine as electron - donor and nitryl as electron - acceptor ; the effects of molecular length , n center and electron - donor on two - photon absorption cross sections have been studied and all calculations have been carried out using the density functional theory at an ab initio level . it is found that the molecular length and the one - photon absorption intensity are quite strongly c orrelated factors , and that a corresponding correlation for the two - photon absorption is decreasing . it is also found that a most crucial role for the two - photon absorption is played by the n center 我们分别以苯、二苯乙烯、噻吩为中心,氨基、二苯氨基和二乙氨基为电子给体,硝基为电子受体组合形成的分子为研究对象,在从头计算的水平上用密度泛函理论计算了这些分子在低激发态下的单、双光子吸收强度,重点研究了分子的长度、中心和给体的供电子能力对分子单、双光子吸收的影响。研究结果表明,分子长度与单光子吸收强度之间有密切关系,而在双光子吸收中这种关系较弱;中心在双光子吸收中具有重要的作用;在中心和受体一定的情况下,增加给体的供电子能力,可提高双光子吸收强度。
And it calculates the inelastic differential cross section for the t ( 6 . 92mev ) sate and the 3 ( 6 . 13mev ) sate of 16q at the proton energy t ~ 800mev . compared with the experimental data , all the calculations prove that the diffractive pattern is related to the proton energies . meanwhile , the variation tendency of the cross sections is all showed 由p - ~ ( 12 ) c 、 ~ ( 16 ) o的弹性散射和非弹性散射得出的这些结果,是对~ ( 12 ) c 、 ~ ( 16 ) o的基态和低激发态所表现出的结团结构观点的一个强有力的支持,结团结构现象在弹性和非弹性领域中又得到了一次成功地检验。
Using the multi - configuration dirac - fock method ( mcdf ) , we studied the characteristic of the decay processes of the 4d core excited states of csiv , the low - lying excitation structure of super - heavy element bohrium ( z = 107 ) and the x - ray spectra of the 3d - 4f transitions of highly charged xenon ions in details in this work , by including the electron correlation and the relaxation effects systematically 本论文运用mcdf方法,通过系统考虑电子相关效应和驰豫效应,分别研究了cs离子的4d内壳层激发态衰变动力学特性,超重元素bh ( z = 107 )的低激发态结构以及高离化态氙离子的3d - 4f跃迁产生的x射线谱的结构等问题。