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• W2007690052 endingPage "2107" @default.
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• W2007690052 abstract "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 agreement with those of the VBDFT(s) method, even though the former is based on the ab initio VB scheme while the latter is a semiempirical Hückel type method, in which no orbital optimization procedure is performed. The computational results show that the ab initio VB method is capable now of providing numerical accuracy not only for bond forming and breaking processes, as shown in the past, but also for excitation energies, as shown here. In addition, the computational results validate the efficiency of the VBDFT(s) method, which is a simple VB model with less computational effort but which provides intuitive insights into the excited states of conjugated molecules." @default.
• W2007690052 created "2016-06-24" @default.
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• W2007690052 creator A5065797011 @default.
• W2007690052 date "2008-11-06" @default.
• W2007690052 modified "2023-10-18" @default.
• W2007690052 title "Covalent Excited States of Polyenes C_2<i>n</i>H_2<i>n</i>+2 (<i>n</i> = 2−8) and Polyenyl Radicals C_2<i>n</i>-1H_2<i>n</i>+1 (<i>n</i> = 2−8): An Ab Initio Valence Bond Study" @default.
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• W2007690052 doi "https://doi.org/10.1021/ct800341z" @default.
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