版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

>论坛更新日志 (3988)
>考研 (783)
>导师招生 (720)
>虫友互识 (581)
>文献求助 (216)
>硕博家园 (159)
>休闲灌水 (97)
>论文投稿 (92)
>考博 (60)
>博后之家 (46)
>招聘信息布告栏 (34)
>基金申请 (33)
>找工作 (23)
>教师之家 (19)
>绿色求助(高悬赏) (18)
>数学 (15)

汕头大学海洋科学接受调剂

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

271求调剂已经有34人回复
327求调剂已经有10人回复
297求调剂已经有23人回复
材料工程281还有调剂机会吗已经有33人回复
各位老师好，求调剂，本科211，一志愿天津大学生物与医药学硕，差两名录取。已经有4人回复
本科郑州大学，一志愿华东师范大学282求调剂已经有32人回复
求调剂已经有10人回复
一志愿211 0703化学 346分求调剂已经有29人回复
化工学硕294分，求导师收留已经有22人回复
327求调剂已经有17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