tag:blogger.com,1999:blog-9633767.post8275215401741069794..comments2024-06-28T12:19:32.648-07:00Comments on The Curious Wavefunction: Why the same can be different: The case of the two enantiomersWavefunctionhttp://www.blogger.com/profile/14993805391653267639noreply@blogger.comBlogger5125tag:blogger.com,1999:blog-9633767.post-41452782073107885202012-12-02T16:33:28.972-08:002012-12-02T16:33:28.972-08:00Thanks, that looks good!Thanks, that looks good!Wavefunctionhttps://www.blogger.com/profile/14993805391653267639noreply@blogger.comtag:blogger.com,1999:blog-9633767.post-37802046381957981552012-11-24T05:54:53.621-08:002012-11-24T05:54:53.621-08:00This blog post inspired another one: http://protei...This blog post inspired another one: http://proteinsandwavefunctions.blogspot.dk/2012/11/entropy-and-degeneracy-equation-no-one.htmlJan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.comtag:blogger.com,1999:blog-9633767.post-731500269071710162012-11-21T00:47:59.358-08:002012-11-21T00:47:59.358-08:00Yes, that should be possible. Computing accurate v...Yes, that should be possible. Computing accurate vibrational entropies are always a bit tricky since they depend most strongly on the low-frequency modes, which are most anharmonic. On the other hand these two systems are very similar, so we should get a lot of cancellation of error.Jan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.comtag:blogger.com,1999:blog-9633767.post-79799372031166456422012-11-20T06:44:50.090-08:002012-11-20T06:44:50.090-08:00Interesting. Would this be something that could be...Interesting. Would this be something that could be quantified through quantum chemical calculations or normal mode analysis?Wavefunctionhttps://www.blogger.com/profile/14993805391653267639noreply@blogger.comtag:blogger.com,1999:blog-9633767.post-85683024962646709082012-11-20T00:10:14.903-08:002012-11-20T00:10:14.903-08:00Nice example. However, the entropy difference is ...Nice example. However, the entropy difference is much larger than R*ln(2) so it's a bit more complicated than conformational entropy. Perhaps the "R" complex has a higher vibrational entropy as well?Jan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.com