Dear Maxim,
you can check the following papers:
Influence of pressure on the lengths of chemical bonds
Acta Cryst. (2003). B59, 439-448
I. D. Brown, P. Klages and A. Skowron
Thermal Expansion of Chemical Bonds
Acta Cryst. (1997). B53, 750-761
I. D. Brown, A. Dabkowski and A. McCleary
On Tue,
Dear Maxim,
you can check the following papers:
Influence of pressure on the lengths of chemical bonds
Acta Cryst. (2003). B59, 439-448
On Tue, 3 Sep 2013 17:11:37 +0400, "Maxim V. Lobanov (MSU)"
wrote:
Dear colleagues,
could anybody suggest a correct way of doing BVS
calculation
Maxim,
Generally bond length are not temperature depended (correct me if I am wrong).
So you don't have to do anything if non-ambient means different temperature but
I am not sure about pressure etc.
Peter
__
Peter Zavalij
X-ray Crystallographic Center
University o
Dear colleagues,
could anybody suggest a correct way of doing BVS calculations at
non-ambient conditions?
The simplest idea is merely to set the lattice parameters to
room-temperature values, but this appears to be incorrect if thermal
expansion is anisotropic.
Sincerely,
Ma
