Research results from Xiamen University update knowledge of chemical theory and computation. Chemicals & Chemistry | February 6, 2009 | COPYRIGHT 2009 NewsRX. This material is published under license from the publisher through the Gale Group, Farmington Hills, Michigan.  All inquiries regarding rights should be directed to the Gale Group. (Hide copyright information) Copyright

According to a study from Xiamen, People's Republic of China, "The ab initio valence bond (VB) methods, VBSCF and VBCI, are applied to the ground states and the covalent excited states of polyenes C2nH2n+2 (n = 2-8) and polyenyl radicals C2n-1H2n+1 (n = 2-8). The excitation energy gap was computed at the ab initio VB level, which is in good agreement with the semiempirical VB method, VBDFT(s), and the experimental values as well as with the molecular orbital theory based methods, CASPT3 and MRCI."

"The ab initio VB wave functions of systems are also in very good ...

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