Title of article :
An exact chemical decomposition scheme for the molecular energy
Author/Authors :
Mayer، نويسنده , , I.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2003
Pages :
5
From page :
265
To page :
269
Abstract :
A very simple scheme is proposed to present the SCF molecular energy exactly as a sum of one- and two-center (mono- and diatomic) energy components, accounting for the bond formation, non-bonded repulsion, promotion etc. effects on the chemical energy scale. Generalization to the correlated case is expected to be straightforward.
Journal title :
Chemical Physics Letters
Serial Year :
2003
Journal title :
Chemical Physics Letters
Record number :
1784503
Link To Document :
بازگشت