Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9577837 | Chemical Physics Letters | 2005 | 4 Pages |
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 0.27Â ÃÂ 10â3 au.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
José R. Mohallem, Cristina P. Gonçalves, Tathiana Moreira,