Title of article :
Adiabatic corrections to the energies of 50 typical medium size molecules containing H atoms
Author/Authors :
Mohallem، نويسنده , , José R. and Gonçalves، نويسنده , , Cristina P. and Moreira، نويسنده , , Tathiana Ferguson and Alves، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2005
Abstract :
The adiabatic correction is calculated for a series of 50 typical medium size molecules containing H atoms, most of them for the first time. The effect increases with the size of organic compounds. For this kind of molecules it is found, as a general rule, that the adiabatic correction per electron is an almost constant value, amounting approximately 0.27 × 10−3 au.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters