| 查看: 555 | 回复: 0 | ||
[求助]
溶剂化能的计算
|
|
比如我想算3-溴苯甲酸(3-BBA)的电化学脱溴电位,通过以下的循环 3-BBA- + 2e- + H2O =BA- + OH- + Br- 3-BBA-gas(# opt freq b3lyp/6-311++g(d,p) pop=nbo) Zero-point correction= 0.090990 (Hartree/Particle) Thermal correction to Energy= 0.099484 Thermal correction to Enthalpy= 0.100428 Thermal correction to Gibbs Free Energy= 0.055531 Sum of electronic and zero-point Energies= -2993.856342 Sum of electronic and thermal Energies= -2993.847848 Sum of electronic and thermal Enthalpies= -2993.846903 Sum of electronic and thermal Free Energies= -2993.891801 3-BBA-solution (# opt freq b3lyp/6-311++g(d,p) scrf=(cpcm,solvent=water,read) pop=nbo) Zero-point correction= 0.090932 (Hartree/Particle) Thermal correction to Energy= 0.099342 Thermal correction to Enthalpy= 0.100287 Thermal correction to Gibbs Free Energy= 0.055291 Sum of electronic and zero-point Energies= -2993.955046 Sum of electronic and thermal Energies= -2993.946635 Sum of electronic and thermal Enthalpies= -2993.945691 Sum of electronic and thermal Free Energies= -2993.990687 溶剂化能=-2993.990687+-2993.891801=-0.098886 au H20-gas(# opt freq b3lyp/6-311++g(d,p)) Zero-point correction= 0.021289 (Hartree/Particle) Thermal correction to Energy= 0.024125 Thermal correction to Enthalpy= 0.025069 Thermal correction to Gibbs Free Energy= 0.003647 Sum of electronic and zero-point Energies= -76.437242 Sum of electronic and thermal Energies= -76.434406 Sum of electronic and thermal Enthalpies= -76.433462 Sum of electronic and thermal Free Energies= -76.454884 For the salvation Gibbs free energy of water (∆G_solv^0(H2O)), we used the standard Gibbs free energy of vaporisation at 298.15 K and 1 atm with a concentration of 1m: ∆G_solv^0(1M)=-6.3 kcal mol-1. BA-gas(# opt freq b3lyp/6-31++g(d,p)) Zero-point correction= 0.101650 (Hartree/Particle) Thermal correction to Energy= 0.108621 Thermal correction to Enthalpy= 0.109565 Thermal correction to Gibbs Free Energy= 0.069618 Sum of electronic and zero-point Energies= -420.201997 Sum of electronic and thermal Energies= -420.195027 Sum of electronic and thermal Enthalpies= -420.194083 Sum of electronic and thermal Free Energies= -420.234030 BA-solution (# opt freq b3lyp/6-311++g(d,p) scrf=(cpcm,solvent=water,read) ) Zero-point correction= 0.101129 (Hartree/Particle) Thermal correction to Energy= 0.108074 Thermal correction to Enthalpy= 0.109018 Thermal correction to Gibbs Free Energy= 0.068733 Sum of electronic and zero-point Energies= -420.400986 Sum of electronic and thermal Energies= -420.394041 Sum of electronic and thermal Enthalpies= -420.393097 Sum of electronic and thermal Free Energies= -420.433382 G_solv^0=-420.433382+420.234030 =-0.199352 au Br-gas(# opt freq b3lyp/6-311++g(d,p)) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.016176 Sum of electronic and zero-point Energies= -2574.237796 Sum of electronic and thermal Energies= -2574.236379 Sum of electronic and thermal Enthalpies= -2574.235435 Sum of electronic and thermal Free Energies= -2574.253971 Br-solution(# opt freq b3lyp/6-311++g(d,p) scrf=(cpcm,solvent=water,read)) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.016176 Sum of electronic and zero-point Energies= -2574.344613 Sum of electronic and thermal Energies= -2574.343197 Sum of electronic and thermal Enthalpies= -2574.342253 Sum of electronic and thermal Free Energies= -2574.360789 G_solv^0= -2574.360789 +2574.253971=-0.106818 OH-gas(# opt freq b3lyp/6-311++g(d,p)) Zero-point correction= 0.008535 (Hartree/Particle) Thermal correction to Energy= 0.010896 Thermal correction to Enthalpy= 0.011840 Thermal correction to Gibbs Free Energy= -0.007721 Sum of electronic and zero-point Energies= -75.818913 Sum of electronic and thermal Energies= -75.816552 Sum of electronic and thermal Enthalpies= -75.815608 Sum of electronic and thermal Free Energies= -75.835169 OH-solution (# opt freq b3lyp/6-311++g(d,p) scrf=(cpcm,solvent=water,read)) Zero-point correction= 0.008337 (Hartree/Particle) Thermal correction to Energy= 0.010697 Thermal correction to Enthalpy= 0.011642 Thermal correction to Gibbs Free Energy= -0.007924 Sum of electronic and zero-point Energies= -75.956417 Sum of electronic and thermal Energies= -75.954056 Sum of electronic and thermal Enthalpies= -75.953112 Sum of electronic and thermal Free Energies= -75.972678 G_solv^0=-75.972678+75.835169= -0.137509 au ∆G_gas^0=-2574.253971--75.835169--420.234030+76.454884+2993.891801 =0.023515 au=14.7554 kcal•mol-1 ∆G_gas^0 (1M)= ∆G_gas^0 (1 atm)+RTln24.46=16.5924 kcal•mol-1 ∆G_solv^0= -0.137509-0.106818-0.199352+0.098886 au+6.3 kcal•mol-1 =-216.3576+6.3=-210.0576 kcal•mol-1 ∆G_aq^0=16.5924-210.0576=-193.4652 kcal•mol-1 E=-(-193.4652)/2/23.061=4.1946 V 请教大神，这样算错误出在哪里，跪求 |
回复此楼» 猜你喜欢
能源环境新材料研究团队 导师介绍 研究生招生
已经有0人回复
-
能源环境新材料研究团队 导师介绍 研究生招生
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有64人回复
-
能源环境新材料研究团队 导师介绍 研究生招生
已经有0人回复
-
348 求调剂
已经有3人回复
-
招收 材料、新能源、冶金、化工、环境 等工科类考生
已经有2人回复
-
招收 新能源、冶金、材料、化工、环境 等工科类考生
已经有0人回复
-
393求调剂推荐
已经有1人回复
-
能源环境新材料研究团队 招收 新能源、冶金、材料、化工、环境 等工科类考生
已经有0人回复
-
能源环境新材料研究团队 招收 新能源、冶金、材料、化工、环境 等工科类研究生
已经有0人回复
-
武汉纺织大学教育部重点实验室调剂
已经有0人回复
找到一些相关的精华帖子，希望有用哦~
能在考虑溶剂化效应下对分子的频率进行计算吗？
已经有5人回复
- 二氧六环作溶剂的问题
已经有7人回复
- G03中计算DMF （N,N-二甲基甲酰胺）的溶剂效应，如何输入关键词啊？
已经有5人回复
- 高斯溶剂化能求助
已经有3人回复
- 自定义溶剂的溶剂化能量计算如何输入
已经有3人回复
- 溶剂化能计算问题
已经有7人回复
- SMD模型做溶剂化效应
已经有14人回复
- CF3COOH（介电常数为：8.55）作溶剂，计算分子溶剂化能的详细输入文件！！！
已经有8人回复
- 使用重水做溶剂高斯计算时大家都是怎么考虑溶剂化模型呢？PCM里面好像没有重水的选项
已经有26人回复
- 如何计算溶剂盒子密度
已经有15人回复
- G03中溶剂化模型的选择
已经有9人回复
- 用SMD算溶剂下单点能，自由能应该用哪个
已经有8人回复
- 请教高斯09算溶剂效应及能量校正问题，多送金币+小红花
已经有19人回复
- 物质在溶剂中的可溶性模拟
已经有19人回复
- 加入溶剂化模型后ΔG变化太大
已经有20人回复
- 【求助】溶剂化效应自由能的输出问题
已经有10人回复
- 高斯计算DMF溶剂的ID号是什么
已经有5人回复
- 请问Gauss中溶剂化的计算怎样指定溶剂
已经有7人回复
- 加溶剂后计算，不收敛，请高手指点
已经有5人回复
- 【求助】溶剂化计算时EPSInf数据（动态介电常数）？
已经有3人回复
- 【求助】溶剂化模型中关于溶剂的问题？
已经有5人回复
- 【求助】氧化势的计算方法
已经有10人回复
- 【求助】关于用G09算溶剂化能的问题
已经有17人回复
点击这里搜索更多相关资源科研从小木虫开始，人人为我，我为人人
