Talk:Diabatic

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[edit] diabatic

I believe the entry should say "separated off" rather than simply "separated".155.246.89.22 17:00, 28 October 2006 (UTC) In addition the molecular geometry (coordinates) implies the inclusion of the potential energy of the nuclei in that part of the total Hamiltonian which is "separated off"

• I am not sure what pseudo diabatic means. An approximation of the diabatic angle perhaps? Today I appended a fairly long piece and left the old part intact. In the long run this should be changed. Any experts in cyberspace? --P.wormer 15:39, 7 December 2006 (UTC)

Those additions are greatly appreciated! Anyway, the pseudo-diabatization is sort of a reference to the paper JCP 77(12), 15 Dec. 1982 p. 6090 "Conditions for the definition of a strictly diabatic electronic basis for molecular systems", which suggests that in general this is not possible - in other words, that some sort of "approximation" is necessary. --HappyCamper 22:59, 7 December 2006 (UTC)

[edit] Merge first two sections

It seems to me that some of the statements in the introductory sections occur more than once. These sections should be cleaned of repetitions and merged. HC where are you?--P.wormer 16:11, 14 December 2006 (UTC)

I'm around. I just need to catch up on some other stuff on Wikipedia. I'll be back on the weekend. --HappyCamper 01:30, 15 December 2006 (UTC)