FULL CONFIGURATION INTERACTION CALCULATIONS OF ELECTRONIC STATES OF HYDROCARBONS. POSSIBLE IMPLICATIONS FOR DOUBLE PHOTON EXCITATIONS.

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1966

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Ohio State University

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The quantum chemical calculations of spectroscopic properties of benzene, fulvene, hexatriene, cis- and trans-butadiene, methylencyclopropene and dicyclopropenethene in the pi-electron approximation were performed with the method of configuration interaction considering all configurations possible. If the results of the present calculation are compared with the results of standard methods, a very important shift of levels allowed for the double photon excitation to lower energies is observed. The possible implications for the theory of double photon excitation are discussed.

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The author is on leave from the Institute of Physical Chemistry, Czechoslovak Academy of Sciences, Prague, Czechoslovakia.
Author Institution: Department of Chemistry, The Johns Hopkins University

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