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

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Title: FULL CONFIGURATION INTERACTION CALCULATIONS OF ELECTRONIC STATES OF HYDROCARBONS. POSSIBLE IMPLICATIONS FOR DOUBLE PHOTON EXCITATIONS.
Creators: Jaroslav, Koutecky
Issue Date: 1966
Publisher: Ohio State University
Abstract: 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.
Description: 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
URI: http://hdl.handle.net/1811/14970
Other Identifiers: 1966-B-5
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