Adiabatic corrections to the energies of 50 typical medium size molecules containing H atoms

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...

Full description

Saved in:
Bibliographic Details
Published in:Chemical physics letters 2005-05, Vol.406 (4), p.371-374
Main Authors: Mohallem, José R., Gonçalves, Cristina P., Moreira, Tathiana
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2005.03.031