Abstract
Ab initio calculations on the ground and two excited triplet states (3B1g and 3B1u) of p-benzoquinone are described. The geometries of the three states were fully optimised at the SCF level using the 3-21G basis set. For the excited states, both D2h and C2v geometries were investigated. Comparison was made between UHF and ROHF levels of theory.
Similar content being viewed by others
References
Lyons MJ, Gibson JF, Ingram DJE (1958) Nature 181:1003
Pryor WA, Hales BJ, Premovic PI, Church DF (1983) Science 220:425
Binkley JS, Whiteside RA, Krishnan R, Seeger R, De Frees DJ, Schlegal HB, Topiol S, Kahn LR, Pople JA (1981) QCPE 13:406
Frisch M (1983) GAUSSIAN 82, Release A. Carnegie-Mellon University, Pittsburgh
Guest MF, Kendrick J (1986) GAMESS. Computational Science Group, Science and Engineering Research Council, Daresbury Laboratory
Roothaan CCJ (1951) Rev Mod Phys 23:69
Pople JA, Nesbet RK (1954) J Chem Phys 22:571
Bobrowicz FW, Goddard III WA (1977). In: Schaefer III HF (ed) Modern theoretical chemistry, vol. 3. Plenum Press, New York
Murtaugh BA, Sargent RWH (1980) Comput J 13:185
Ertz NS (1981) QCPE 13:283
Bell S, Crighton JS, Fletcher R (1981) Chem Phys Lett 82:122
Bell S, Crighton JS (1984) J Chem Phys 80:2464
Pople JA (1977). In: Schaefer III HF (ed) Modern theoretical chemistry, vol 4. Plenum Press, New York
Binkley JS, Pople JA, Hehre WJ (1980) J Am Chem Soc 102:939
Trommsdorff HP (1972) J Chem Phys 56:5358
Bigelow RW (1978) J Chem Phys 68:5086
Bunce NJ, Ridley JE, Zerner MC (1977) Theor Chim Acta 45:283
Trotter J (1960) Acta Crystallogr 13:86
Wood MH (1975) Theor Chim Acta 36:345
Yonkman HT, van der Velde GA, Nieuwpoort WC (1974) Quantum chemistry — the state of the art. Proceedings, SRC Atlas Symposium No 4, p 243
Martin RL (1981) J Chem Phys 74:1852
Martin RL, Wadt WR (1982) J Phys Chem 86:2382
Ha T-K (1983) Mol Phys 49:1471
Hagen K, Hedberg K (1973) J Chem Phys 59:158
Ball JR, Thomson C (1983) J Mol Struct 104:293
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Ball, J.R., Thomson, C. Theoretical studies on quinones I. The structure of p-benzoquinone and two of its excited triplet states. Theoret. Chim. Acta 74, 195–208 (1988). https://doi.org/10.1007/BF00527143
Received:
Revised:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF00527143