版塊導(dǎo)航: 正在加載中...

登錄注冊

應(yīng)《網(wǎng)絡(luò)安全法》要求，自2017年10月1日起，未進(jìn)行實(shí)名認(rèn)證將不得使用互聯(lián)網(wǎng)跟帖服務(wù)。為保障您的帳號能夠正常使用，請盡快對帳號進(jìn)行手機(jī)號驗(yàn)證，感謝您的理解與支持！

24小時熱門版塊排行榜

返回列表

老婆愛我

銀蟲 (小有名氣)

應(yīng)助: 1 (幼兒園)
金幣: 15.7
紅花: 1
帖子: 119
在線: 44.7小時
蟲號: 2236810
注冊: 2013-01-12
專業(yè): 有機(jī)合成

[求助] 求助如何利用高斯計算小分子如納米銀之間的作用力（附期刊原文）

下面給出期刊原文的描述：
Density functional theory (DFT) calculations of Ag–S and Ag–N interaction To study the interaction between Ag–N and Ag–S, we performed DFT calculations on Ag–NHCH3 and Ag–SCH3. The structures of these molecules are shown in Fig. 1 . Although Ag–NHCH3 and Ag–SCH3 differ from Ag–DDA and Ag–DDT, Ag–N interaction in Ag–DDA and Ag-S interaction in Ag–DDT can be expected to be qualitatively similar to that in Ag–NHCH3 and Ag–SCH3,respectively.For each system, two types of calculations were car-ried out: geometry optimization and frequency calculation.All calculations were conducted in Gaussian03 [24] using the Perdew–Burke–Ernzerhof (PBE) functional [25] with a LANL2DZ basis set. The solvent, cyclohexane was treated using the polarized continuum model. Full geometry optimizations were performed without any constraints. The self-consistent field (SCF) conver-gence was 10 −8a.u., the gradient and energy convergence was 10 −4a.u. and 10−5a.u., respectively. Once the geometry optimiza-tion was complete, to ensure the optimized geometry (structure) was indeed an energetic minimum of the system, frequency calculations were then performed and inspected for imaginary
frequencies. These calculations are similar to our previous DFT cal-culations on other systems [26,27]
我的問題：
欲計算下面兩個同分異構(gòu)體與銀作用后的能量比較，作用方式是兩個氧同時與銀表面作用，如何在高斯中計算，希望給出詳細(xì)做法和結(jié)果謝謝！
鏈接: http://pan.baidu.com/s/1c08jqY8 密碼: vzb9

回復(fù)此樓

» 猜你喜歡

200年來人們一直無法破解的難題：氣液臨界點(diǎn)狀態(tài)方程已經(jīng)有7人回復(fù)
關(guān)于引力延遲下雙星系統(tǒng)角動量不守恒的疑惑---求高手解答！已經(jīng)有10人回復(fù)
物理化學(xué)論文潤色/翻譯怎么收費(fèi)? 已經(jīng)有106人回復(fù)
請問四氫呋喃溶解的聚合物用甲醇沉淀時，如何使沉淀過程加速？已經(jīng)有2人回復(fù)
七嗪類物質(zhì)合成求助已經(jīng)有0人回復(fù)
Chemical Bonding at Surfaces and Interfaces,最經(jīng)典的一本表面上化學(xué)相互作用教材已經(jīng)有0人回復(fù)
誠邀有志之士加入江蘇大學(xué)環(huán)境學(xué)院合成生物學(xué)課題組！(長期接收學(xué)碩專碩、碩博連讀) 已經(jīng)有16人回復(fù)
一志愿南大理論與計算化學(xué)方向（070300）342分，求調(diào)劑已經(jīng)有1人回復(fù)
歡迎化學(xué)、化工、物理、材料、或計算機(jī)背景的考研咨詢已經(jīng)有0人回復(fù)

» 本主題相關(guān)商家推薦: (我也要在這里推廣)

» 本主題相關(guān)價值貼推薦，對您同樣有幫助:

請教相互作用能的問題已經(jīng)有7人回復(fù)

1樓 2015-05-08 17:14:18

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

kong890109

金蟲 (小有名氣)

應(yīng)助: 1 (幼兒園)
金幣: 976.4
紅花: 10
帖子: 139
在線: 133.6小時
蟲號: 2382781
注冊: 2013-03-28
性別: GG
專業(yè): 化學(xué)動力學(xué)

高斯處理不好周期性體系，可以用VASP或者M(jìn)S計算。

贊一下