Article ID Journal Published Year Pages File Type
9577837 Chemical Physics Letters 2005 4 Pages PDF
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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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