The chemical Hamiltonian approach for infinite chains
Author/Authors :
Mayer، نويسنده , , Istvلn and Rنther، نويسنده , , Gerd and Suhai، نويسنده , , Sلndor، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 1997
Pages :
6
From page :
211
To page :
216
Abstract :
The basis set superposition error problem in infinite chains is handled by the chemical Hamiltonian approach. The respective modified polymer Hartree-Fock equations are derived and sample calculations are presented for infinite chains of HF and water molecules.
