Multiconfiguration wavefuntions for the lowest (ππ*) excited states of ethylene

Citations of this article
Mendeley users who have this article in their library.
Get full text


Ab initio calculations have been carried out for the T(3B1u) and V(1B1u) states of ethylene in a planar nuclear configuration. A "double-zeta" gaussian basis, augmented by diffuse functions, was used. A wide variety of configuration interaction wavefunctions (including as many as 1605 configurations), optimized by the iterative natural orbital method, were computed. The calculations predict the1B1ustate to lie 3.8 - 4.1 eV above the3B1ustate. The spatial extent of the triplet state is that of a normal valence state with (x2) ≈ 12 bohr2. The singlet state, on the other hand, is found to be quite diffuse or Rydberg-like, (x2) ≈ 35 bohr2; electron correlation was found to decrease (x2) by 30% from the Hartree - Fock value (52 bohr2). This result is not consistent with simple notions concerning π-electron theory. © 1972.




Bender, C. F., Dunning, T. H., Schaefer, H. F., Goddard, W. A., & Hunt, W. J. (1972). Multiconfiguration wavefuntions for the lowest (ππ*) excited states of ethylene. Chemical Physics Letters, 15(2), 171–178.

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free