Open rwest opened 5 years ago
For not-adsorbed things, people put the Hn as close as possible to the C, but after it.
CH3OH
CH3CH3
CH3OCH3
Put the * at the end of the group definition, after all other ligands? worst?
CH3*
CNH*
CH2OH*
Put the * almost as close as possible to the C, but less close than the H's, and always after.
CH3*
C*NH
CH2*OH
CH2*CH2* (bidentate)
Put the * as close as possible to the C, even more close than the H's, but always after
C*H3
C*NH
C*H2OH
C*H2C*H2 (bidentate)
Can * come first? In which case could be to the left of the adatom
*CH3
*CNH
*CH2OH
*CH2*CH2 (bidentate)
I think my preference is 3 (or maybe 4 if starting with a * is never a problem?) Emily prefers 4.
I notice that only the first one (which I think is worst) makes the current CNH*
that you mention.
Is this a logical way of describing the options? Did I miss any? which do you like?
I like 3 and 4 best as well. I just checked, and we can have a species in cantera start with *, but I don't know if it would work in Chemkin.
I like 3 and 4 too. Say we use 4 in the paper, then what about physisorbed species like (H2O), (HNO), (HCN) and (HOOH)? Also put H after the binding atom, (OH2), (NHO), (CHN), (OHOH)?
I thought physisorbed species don't have a binding atom?
Also, for what it's worth, I found some CHEMKIN II instructions saying "Species names may not begin with a number, a +, or an =, or have imbedded blanks; an ionic species may end with any number of +'s or -'s; an imbedded plus sign (+) must be enclosed in parentheses."
Right, referring to it as binding atom because is probably not appropriate for vdW species. I mean the atom we classify the physisorbed species under in the thremo tree diagrams. Ok to have H in front for those?
In Slack, @cfgoldsmith wrote: