Quantifying Electron Correlation of the Chemical Bond
نویسندگان
چکیده
منابع مشابه
The nature of electron correlation in a dissociating bond.
We have constructed the unrestricted Hartree-Fock (UHF), restricted Hartree-Fock (RHF), and full configuration interaction (FCI) position and momentum intracules and holes for H···H at bond lengths R from 1 to 10 bohrs. We trace the recently discovered inversion of the UHF position hole at intermediate R to over-localization of the spin-orbitals, and support this by a correlation energy compone...
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چکیده ندارد.
15 صفحه اولThe Chemical Bond
Theories of the chemical bond aim to explain the structures and stabilities of molecules, and different theories aim for different levels of explanation. The most important theories are those that give simple explanations for the structures and stabilities of the most stable molecules ; broadly speaking, those that we find in bottles on the shelf of a laboratory. However, as experimental chemis...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2017
ISSN: 1948-7185
DOI: 10.1021/acs.jpclett.7b00535