| 查看: 598 | 回复: 1 | |||
| 本帖产生 1 个 翻译EPI ,点击这里进行查看 | |||
[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. |
» 猜你喜欢
291 求调剂
已经有5人回复
298-一志愿中国农业大学-求调剂
已经有11人回复
一志愿南京理工大学085701资源与环境302分求调剂
已经有7人回复
316求调剂
已经有7人回复
材料与化工考研调剂
已经有4人回复
一志愿重庆大学085700资源与环境,总分308求调剂
已经有7人回复
一志愿211 初试270分 求调剂
已经有4人回复
08工学调剂
已经有11人回复
350求调剂
已经有6人回复
求调剂一志愿武汉理工大学材料工程(085601)
已经有4人回复
» 抢金币啦!回帖就可以得到:
国自然面上祈福
+1/88
广东工业大学-木质纤维素高值化利用团队招博士研究生
+1/81
福建农林大学材料工程学院高分子材料课题组招生
+1/79
有没有在香港的虫友啊
+1/72
散金币,求基金中标!!
+1/60
催化方向推荐一个极好的博导
+1/32
丽水学院 材料与能源工程学院 陈江飞老师课题组硕士招生----材料与化工专业
+1/16
中科院物理所二维材料方向招收推免研究生
+1/15
招收专业代码08的学硕!
+1/14
诚挚招生(硕士+博士)
+1/14
【博士招生】天津理工大学国家杰青王铁课题组招收2026年博士研究生
+1/9
青岛科技大学化工学院院士团队2026年拟招收全日制博士研究生1名
+1/6
中国中医科学院中医药健康产业研究所(江西中医药健康产业研究院)2026年高层次人才等
+1/6
哈尔滨工业大学(深圳)罗文坚老师课题组2026年诚招博士生
+1/5
天津工业大学双一流高校招博士、硕士、博士后
+1/3
中国科学院过程工程研究所助理研究员(正式职工)和博士后招聘启事
+1/2
招收化工与材料学科点研究生
+1/2
香港中文大学化学系吴基培教授招募2026年秋季(2026年8月1日)入学全奖博士研究生
+1/2
MTI 380调剂
+1/1
307求调剂推荐
+1/1
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. |
2楼2010-12-15 23:32:04













回复此楼