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Molecular Orbital Calculations of the Lower Excited Electronic Levels of Benzene, Configuration Interaction Included
Abstract
The lower excited π-electron levels of benzene are calculated by the non-empirical method of antisymmetrized products of molecular orbitals (in LCAO approximation) including configuration interaction. All configurations arising from excitation of one or two electrons from the most stable configuration are considered, and all many-center integrals are retained. The results are in better agreement with experiment and valence-bond calculations than those obtained previously by Craig in a calculation neglecting many-center integrals. Configuration interaction is found to change the order of the 1B1u and 1E2g states but leave unchanged the order of the 3B1u and 3B2u states, in agreement with the assignments 1A1g—3B1u and 1A1g—1E2g for the experimental bands at 3.8 and 6.2 ev.
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Citations
Cited by
The electronic properties of graphene
Castro Neto, A. H., Guinea, F., Peres, N. M. R., Novoselov, K. S., & Geim, A. K. (2009) · Reviews of Modern Physics · doi:10.1103/revmodphys.81.109 · Cited by 24,803
“The value of the Hubbard intera tionamong π-ele trons was, for this system, omputed longago by Parr et al. (Parr et al., 1950), yielding a value of U = 16.93 eV.”
MethodInfluentialPariser, R., & Parr, R. G. (1953) · The Journal of Chemical Physics · doi:10.1063/1.1699030 · Cited by 1,645
Self-citationQuantum theory of cohesive properties of solids
Löwdin, P.-O. (1956) · Advances in Physics · doi:10.1080/00018735600101155 · Cited by 1,207
The history and evolution of configuration interaction
SHAVITT, I. (1998) · Molecular Physics · doi:10.1080/002689798168303 · Cited by 146
Metadata
- Authors
- Parr, R. G., Craig, D. P., & Ross, I. G.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1950-12-01
- Volume
- 18
- Issue
- 12
- Pages
- 1561-1563
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2030577927
- Cited by
- 254
- References
- 0
- FWCI
- 11.14
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Molecular Orbital Calculations of the Lower Excited Electronic Levels of Benzene, Configuration Interaction Included. https://app.cochat.ai/papers/10.1063/1.1747540
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- Parr, R. G., Craig, D. P., & Ross, I. G. (1950). Molecular Orbital Calculations of the Lower Excited Electronic Levels of Benzene, Configuration Interaction Included. The Journal of Chemical Physics. https://doi.org/10.1063/1.1747540
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