Two Typical Examples of Scaling Ionic Partition Scheme for Estimating Correlation Energy of A_2 Type

来源 :Chinese Journal of Chemistry | 被引量 : 0次 | 上传用户:marshal
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
Based on the calculation results of pair correlation energy contributions of the various electron pairs in Na2 and H2NNH2 systems and the application of the scaling ionic partition scheme for symmetrical A2 type systems, the to-tal correlation energies of Na2 and H2NNH2 have been reproduced by using this simple scheme. The two results show that the absolute deviations are within an acceptable range of error, however, in this way, more than 90% of computational work can be saved. The most attractive result in present paper is that, in these two molecules the co-efficients c1 and c2 in the estimation equation can be obtained by the proportion of correlation energy of A- to that of A+ singlet system. Therefore, it is believed that the proposed ionic partition scheme for symmetrical A2 mole-cules would be very useful to estimate the correlation energies of large symmetrical molecules. Based on the calculation results of pair of correlation energy contributions of the various electron pairs in Na2 and H2NNH2 systems and the application of the scaling ionic partition scheme for symmetrical A2 type systems, the to-tal correlation energies of Na2 and H2NNH2 have been reproduced by using this two results show that the absolute deviations are within an acceptable range of error, however, in this way, more than 90% of computational work can be saved. The most attractive result in present paper is that in both two molecules the co-efficients c1 and c2 in the estimation equation can be obtained by the proportion of correlation energy of A- to that of A + singlet system. Thus, it is believed that the proposed ionic partition scheme for symmetrical A2 mole-cules would be very useful to estimate the correlation energies of large symmetrical molecules.
其他文献
以澳门成年人为研究对象,将经常参加体育锻炼人群与不锻炼人群的形态、机能和素质进行监测对照,旨在了解两类人群的体质状况及体育锻炼的效果。研究结果表明:男性经常锻炼者
说别人没说过的话叫创新,做别人没做过的事叫创新,想别人没想的东西叫创新。之所以叫它创新,就是因为它改善了我们的工作质量,提高了我们的工作效率。新的语文课程标准提出:
政府决意在2005年实施改革攻坚,而且许多迹象表明,中国的改革确已进入关键期。不过,攻坚战不一定是速决战。绝不可指望,中国所有的难题,都能在年内化解。眼下中国经济应扭住
摘要:近年来,我国深化落实了新课程改革,初中数学教学中开始引入先进的理念和模式。合作学习在初中数学教学中的应用,不仅能够激发学生的学习兴趣,还能够引导学生通过自主思考,高效解决数学问题,逐渐养成良好的数学思维。本文首先对合作学习在初中数学教学中应用的意义进行了简要概述,并对合作学习的合理应用方法展开了探讨。  关键词:合作学习;初中数学教学;应用  目前,社会发展对人才的综合素质提出了更高要求,在
Q我怀孕6个月,发现丈夫有了外遇,这已经是他在我孕期的第二次出轨了。丈夫又一次求我原谅,说仅仅是生理需求难以克制,但我已经不在乎原因,只想跟这个渣男尽快离婚。家人劝我
数学对很多学生学习中是一门枯燥而又抽象的学科,学起来兴趣不高。在课堂教学中,教师如能引导学生发现数学中存在的规律,并能探索出来,对于提高学生学习数学的积极性和主动性
鸡西矿业集团公司张辰煤矿西三采区3
心衰患者由于心排血量减小和心房压力升高,神经内分泌活性交感神经系统(SNS)和肾素—血管紧张素—醛固酮(RAA)系统可发生一系列改变。在早期阶段作为代偿机制,对维持生命器
辨喜是印度现代著名的哲学家、社会改革家、民族主义者。曾任印度总统的拉达克里希南(Dr.Sarvapalli Radhakrishnan)这样评价辨喜:“他体现了这个国家的精神。他是国家的崇高