About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Paper
Theoretical studies on the ground state and low-lying doublet excited states of the propargyl radical
Abstract
The molecular geometries and electronic structures for the ground state and the two lowest-lying doublet excited states of the propargyl radical, CH2CCH, have been calculated by an ab-initio multiconfiguration self-consistent field (MCSCF) method. The vibrational frequencies were also calculated for the ground state by using a single configuration SCF method with a 4-31G basis set. © 1987 American Chemical Society.