24小时热门版块排行榜

>论坛更新日志 (3570)
>虫友互识 (554)
>导师招生 (217)
>文献求助 (208)
>硕博家园 (117)
>考博 (96)
>公派出国 (96)
>论文投稿 (78)
>博后之家 (74)
>找工作 (73)
>基金申请 (71)
>休闲灌水 (65)
>考研 (63)
>论文道贺祈福 (62)
>教师之家 (53)
>招聘信息布告栏 (42)

返回列表

xiafuting

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 724.5
散金: 17
红花: 1
帖子: 81
在线: 48.4小时
虫号: 475899
注册: 2007-12-08
专业: 理论环境化学

[求助] 请教大侠们，用高斯算的，审稿人说没考虑非谐效应，该怎么考虑呢

请教大侠们，用高斯算的，审稿人说没考虑非谐效应，该怎么考虑呢？
One major concern with the results shown is that entropic contributions are evaluated with harmonic approximations (as implemented by default in the Gaussian program) which may lead to serious errors for contributions from low-frequency modes, specially in the ion-molecule reactant/product states. Anharmonic corrections should be computed at least in some cases. For the remaining cases, given that most of the conclusions/discussion are based on reported free energies, there should be caution or warning about the reliability of the reported \Delta S and the derived \Delta G.

回复此楼