【摘 要】
：
A coordinate mapping discrete variable representation method with the cosine grid basis function is presented to successfully solute electronic Schr(o)dinge
【机 构】
：
State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemist
论文部分内容阅读
A coordinate mapping discrete variable representation method with the cosine grid basis function is presented to successfully solute electronic Schr(o)dinger equation.In this paper we propose a scheme to optimize space grids distribution by two sets analytic mapping functions in cylinder coordinate.Special grid emphasis is given to the effective treatment of the coulomb attraction singularity using mapping procedure.The efficiency of scheme is illustrated with the eigenvalue calculation of H2 +.Ground state and low lying excited states potential energy curves of H2 + are calculated to be confirmed the consistency convergence with the number and range of grids.To calculate the correlation of electron-electron interaction,we further expand single electron model of H2 + into two electrons model of H2.We give new accurate potential energy curves of H2 for ground state and low lying states.Finally,the precision analysis is implemented compared with the multi-reference configuration interaction(MRCI)/AV6Z level of theory.
其他文献
Based on the recent reported co-crystals of a set of bi-functional donor molecules that comprise a halogen-bond donor(Br or I)as well as a hydrogen-bond don
Molecular motor,in general,is a kind a nano-machine which can perform continuously mechanical functions by converting external energy(such as chemical,elect
目的： 蛋白质糖基化是一种重要的翻译后修饰，它参与并调控了许多关键的生命活动，且与许多疾病的发生有关，因此越来越受到广泛的重视。 B7-H3是共刺激分子家族中一个新成员，
Laccase is a copper-containing enzyme that with the help of dioxygen could catalyze the oxidation of various types of substrates,especially capable of degra
纳米二氧化钛(TiO_2)，是一类直径小于100nm的新型无机材料，基于纳米TiO_2的高稳定性，耐腐蚀和高效光催化活性的特性，现已广泛应用于涂料、印刷、医药和化妆品等日常生活领域。纳米TiO_2可通过空气、食物链等途径进入人体，经嗅觉神经系统进入大脑中，进而与神经元相互作用对脑功能产生一定的影响。目前，国内外已开展关于纳米TiO_2神经毒性的研究，但很少有数据表明长期低剂量的纳米TiO_2暴露是
富马酸是一种重要的化工原料和精细化工产品,在医药、化工、树脂等领域有着非常广泛的应用前景,其生物生产方法已经受到了广泛的重视,如微生物发酵法。本文以毕赤酵母作为出发菌株,研究考察米根霉富马酸酶基因、毕赤酵母丙酮酸羧化酶基因在毕赤酵母细胞中的过表达对富马酸胞质途径的影响,以及敲除副产物乳酸代谢过程中的关键酶乳酸脱氢酶基因,使得更多碳源流向富马酸胞质途径。本实验克隆了毕赤酵母(Pichia pasto
molecular wire necklace.The electronic structures,transportation properties,field and twist effects of the basis unit have been studied in this paper.With t
芘醇作为芘的羟基取代物其酸性随着电子态的激发而增强而被称之为“光酸”.光酸分子激发态的酸性增强来源于分子偶极矩随分子电子态激发态的变化,并且偶极矩影响着分子的
Previous simulations of photovoltaic devices are based on classical models,which neglect the atomistic details and quantum mechanical effects besides the de
The chalcogenidometalates materials of the main group have attracted considerable interest,because of their unique topologic structures and integrating prop