Subject: N-P bond distance and ....

From: G-S LI <[email-masked]>
Date: Tue, 15 Oct 1996 17:17:53 +0100 (EDT)

Dear nettlers,
 
 I post this question to CCL for my friend. We are looking forward to 
your kind help.
--------- The Problem -------
 Because of the limited computer capacity in our lab, we can 
only do calculation at semi-empirical level. When we calculated
a model system which contained N,O,Mg and P atoms, it seems 
that the obtained geometry and charge population are wrong. 
We don't know what the correct results should be. Can you help 
us for the following answers? 
 
 1. How about the bond-length of the single bond N-P (of experiment 
    and of high-level quantum mechnics calculation), for example, 
    in a phosphorated-imidazole group.
 2. The charge distribution (both Mulliken population and ESP results)
    of phosphate-contained system, like ATP or the phosphorated-
    imidazole group.
 In addition, can you compare the results using different methods 
such as MNDO, AM1, PM3, ab initio, dft?
 
 If you can kindly help me, it would be much appreciated.
 
 Thanks a million.
----------

[email-masked]
G.S.LI
Lab. de Chimie Theorique
Univ. de Nancy-I, BP 239
France