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16-September-2008 16:20:32 - Open shell In the context of atomic orbitals, an open shell is a valence shell which is not completely filled with electrons or that has not given all of its valence electrons through chemical bonds with other atoms or molecules during a chemical reaction. Atoms generally reach a noble gas configuration in a molecule. The Noble gases He, Ne, Ar, Kr, Xe, Rn are not reactive and have configurations 1s2 He, 1s22s22p6 Ne, 1s22s22p63s23p6 Ar, etc. For molecules it signifies that there are unpaired electrons. In molecular orbital theory, this leads to molecular orbitals that are singly occupied. In computational chemistry implementations of molecular orbital theory, open shell molecules have to be handled by either the restricted Open-shell Hartree-Fock method or the unrestricted Hartree-Fock method. Likewise a closed shell or closed shell configuration is obtained with a completely filled valence shell. This configuration is very stable 1. In another meaning a closed shell configuration corresponds to state with all molecular orbitals doubly occupied or empty a singlet state 2 See also Periodic table electron configurations Octet rule Valence shell Free radical References ^ Periodic table ^ Configuration Interaction 3. iOpenShell Center for computational studies of open-shell and electronically excited species Retrieved from http://en..org/wiki/Open_shell Categories: Atomic physics | Chemical bonding | Quantum chemistry Views Article Discussion this page History Personal tools Log in / create account Navigation Main page Contents Featured content Current events Random article Search Go Search Interaction Community portal Recent changes Contact Donate to Help Toolbox What links here Related changes Upload file Special pages Printable version Permanent link Cite this page Languages العربية This page was last modified on 1 August 2008, at 15:34
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