24小时热门版块排行榜    

CyRhmU.jpeg
查看: 2114  |  回复: 11
当前主题已经存档。

467266420

铁杆木虫 (著名写手)

★ ★ ★
小木虫(金币+0.5):给个红包,谢谢回帖交流
aylayl08(金币+2):感谢讨论 2010-04-13 20:31
引用回帖:
Originally posted by Jldbaobei at 2010-03-05 21:25:26:
请问能说的更清楚一点吗

比如在使用配分函数计算化学反应速率的时候过渡态的全配分函数为转动、平动和振动配分函数的乘积

平动、转动配分函数高斯结果中均直接给出了,那么振动配分函数该使用Vib(Bot)还是V ...

1楼gaussian手册上有详细的说明,原话是:
There are two ways to calculate the partition function, depending on where you choose
the zero of energy to be: either the bottom of the internuclear potential energy well, or
the rst vibrational level. Which you choose depends on whether or not the contributions
arising from zero-point energy will be coputed separately or not. If they are computed
separately, then you should use the bottom of the well as your reference point, otherwise the
rst vibrational energy level is the appropriate choice.
11楼2010-04-13 09:37:26
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

Jldbaobei

木虫 (著名写手)

按时毕业找到好工作

引用回帖:
Originally posted by 467266420 at 2010-04-13 09:37:26:

1楼gaussian手册上有详细的说明,原话是:
There are two ways to calculate the partition function, depending on where you choose
the zero of energy to be: either the bottom of the internuclear pot ...

多谢楼上,同时继续求助,或告知看什么材料能明白高斯输出结果中有关配分函数的问题
12楼2010-04-14 18:50:31
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 Jldbaobei 的主题更新
普通表情 高级回复(可上传附件)
信息提示
请填处理意见