24小时热门版块排行榜

返回列表

本帖产生 1 个翻译EPI ，点击这里进行查看

zhangzhiweia

铁杆木虫 (职业作家)

[交流] 请帮忙修改润色一下

The ab-initio molecular orbital method and different approximations with the First-principle method have been used for quantum mechanical calculations in present investigation. It calculates the structural geometries and the total energies for reactants, products and intermediate states (transition states) in various processes presented above. In this paper, we propose a generalized transition state location scheme where both oxygen atoms diffusion and periodic models can be treated within the same framework. Our first derivative was based on approach closely follows and builds upon the ideas of the traditional Linear Synchronous Transit (LST) [14] and Quadratic Synchronous Transit (QST) method in conjunction with conjugate minimization ideas of Bell and Crighton[15]. Density functional theory calculations were performed with the program package DMol3 [16-18] on personal computers. In the DMol3 method, the physical wave functions were expanded in terms of accurate numerical basis sets. We used the Double Numeric plus D-functions (DND), A Fermi smearing for 0.005Ha (1Ha=27.2114eV) and a global orbital cutoff for 4.5Å were used to improve computational performance. The exchange and correlation terms were described with the generalied gradient approximation (LDA[19]) in the scheme of Vosko-Wilk-Nusair (VWN)[20-21] . A K-Points grid is 3×3×2. Other parameters pick out to medium. Here, all calculation work was completed in the Key Laboratory of Advanced Materials of Yunnan Province, Kunming University of Science and Technology.

回复此楼

» 猜你喜欢

溴的反应液脱色已经有4人回复
参与限项已经有5人回复
推荐一本书已经有7人回复
有没有人能给点建议已经有5人回复
假如你的研究生提出不合理要求已经有12人回复
全日制（定向）博士已经有5人回复
萌生出自己或许不适合搞科研的想法，现在跑or等等看？已经有4人回复
Materials Today Chemistry审稿周期已经有4人回复
对氯苯硼酸纯化已经有3人回复
所感已经有4人回复

» 抢金币啦！回帖就可以得到:

查看全部散金贴

1楼 2010-12-15 20:50:42

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

gary8812

铁杆木虫 (著名写手)

zhangzhiweia(金币+5, 翻译EPI+1): 2010-12-17 01:26:54

The ab-initio molecular orbital method and different approximations with the First-principle method have been used for quantum mechanical calculations in the present investigation.The structural geometries and the total energies for reactants, products and intermediate states (transition states) were calculated in various processes presented above. In this paper, we propose a generalized transition state location scheme where both oxygen atoms diffusion and periodic models can be treated within the same framework. Our first derivative was based on approach closely follows and builds upon the ideas of the traditional Linear Synchronous Transit (LST) [14] and Quadratic Synchronous Transit (QST) method in conjunction with conjugate minimization ideas of Bell and Crighton[15]. Density functional theory calculations were performed with the program package DMol3 [16-18] on personal computers. In the DMol3 method, the physical wave functions were expanded in terms of accurate numerical basis sets. We used the Double Numeric plus D-functions (DND), A Fermi smearing for 0.005Ha (1Ha=27.2114eV) and a global orbital cutoff for 4.5Å were used to improve computational performance. The exchange and correlation terms were described with the generalied gradient approximation (LDA[19]) in the scheme of Vosko-Wilk-Nusair (VWN)[20-21] . A K-Points grid is 3×3×2. Other parameters pick out to medium. Here, all calculation work was completed in the Key Laboratory of Advanced Materials of Yunnan Province, Kunming University of Science and Technology.

赞一下