Ab initio electronic structure calculations on the benzene dication and other C sub 6 H sub 6 sup 2+ isomers
- State Univ. of New Jersey, New Brunswick (USA)
High-level ab initio molecular orbital calculations have been carried out on a series of C{sub 6}H{sub 6}{sup 2+} isomers. Optimized geometrical structures have been obtained, and characterized via normal mode and frequency analysis, at the single-determinant Hartree-Fock level with a basis set of split valence plus polarization function quality (HF/6-31G*//6-31G*). Relative energies were derived from calculations including correlation energy corrections at the third-order Moller-Plesset level (MP3/6-31G*//6-31G*) and the zero-point vibrational energy contributions. Both singlet and triplet states were investigated for the benzene dication and only one minimum was located on each potential energy surface.
- OSTI ID:
- 5169474
- Journal Information:
- Journal of the American Chemical Society; (United States), Journal Name: Journal of the American Chemical Society; (United States) Vol. 113:2; ISSN 0002-7863; ISSN JACSA
- Country of Publication:
- United States
- Language:
- English
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