Experimental and Theoretical Comparison of the Electronic Structures of Ethylene and Diborane

C. R. Brundle; M. B. Robin; Harold Basch; M. Pinsky; A. Bond

doi:10.1021/ja00716a005

Experimental and Theoretical Comparison of the Electronic Structures of Ethylene and Diborane

C. R. Brundle, M. B. Robin, Harold Basch, M. Pinsky, A. Bond

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Abstract

The high-resolution He(I) and He(II) photoelectron spectra of the isoelectronic molecules C₂H₄ and B₂H₆ are compared with each other and the results of near-Hartree-Fock calculations of their spectra using Koop- mans' theorem. The agreement with experiment for the first six bands observed for each compound is very good, and lends considerable support to Pitzer's idea that the electronic structure of diborane is derived directly from that of ethylene, but with the lb_2u πMO shifted below the first three σMO's. The relevance of the photoelectron spectra of these molecules to their optical spectra is also demonstrated.

Original language	English
Pages (from-to)	3863-3866
Number of pages	4
Journal	Journal of the American Chemical Society
Volume	92
Issue number	13
DOIs	https://doi.org/10.1021/ja00716a005
State	Published - 1 Jul 1970
Externally published	Yes

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title = "Experimental and Theoretical Comparison of the Electronic Structures of Ethylene and Diborane",

abstract = "The high-resolution He(I) and He(II) photoelectron spectra of the isoelectronic molecules C2H4 and B2H6 are compared with each other and the results of near-Hartree-Fock calculations of their spectra using Koop- mans' theorem. The agreement with experiment for the first six bands observed for each compound is very good, and lends considerable support to Pitzer's idea that the electronic structure of diborane is derived directly from that of ethylene, but with the lb2u πMO shifted below the first three σMO's. The relevance of the photoelectron spectra of these molecules to their optical spectra is also demonstrated.",

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AU - Brundle, C. R.

AU - Robin, M. B.

AU - Basch, Harold

AU - Pinsky, M.

AU - Bond, A.

PY - 1970/7/1

Y1 - 1970/7/1

N2 - The high-resolution He(I) and He(II) photoelectron spectra of the isoelectronic molecules C2H4 and B2H6 are compared with each other and the results of near-Hartree-Fock calculations of their spectra using Koop- mans' theorem. The agreement with experiment for the first six bands observed for each compound is very good, and lends considerable support to Pitzer's idea that the electronic structure of diborane is derived directly from that of ethylene, but with the lb2u πMO shifted below the first three σMO's. The relevance of the photoelectron spectra of these molecules to their optical spectra is also demonstrated.

AB - The high-resolution He(I) and He(II) photoelectron spectra of the isoelectronic molecules C2H4 and B2H6 are compared with each other and the results of near-Hartree-Fock calculations of their spectra using Koop- mans' theorem. The agreement with experiment for the first six bands observed for each compound is very good, and lends considerable support to Pitzer's idea that the electronic structure of diborane is derived directly from that of ethylene, but with the lb2u πMO shifted below the first three σMO's. The relevance of the photoelectron spectra of these molecules to their optical spectra is also demonstrated.

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Experimental and Theoretical Comparison of the Electronic Structures of Ethylene and Diborane

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