English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

The ground electronic state of the simplest ..cap alpha..-dicarbonyl, glyoxal, (CHO)/sub 2/, has been studied by ab initio self-consistent field (SCF) methods using a double-zeta basis set of contracted Gaussian functions. The internal rotation potential curve was determined by optimizing the five structural parameters in the cis and trans forms and three intermediate geometries. The cis-trans energy separation was found to be 5.9 kcal/mol with the trans being the lower form. The internal rotation barrier was 7.5 kcal/mol with respect to the trans minimum, and the potential maximum occurs at an angle of about 102/sup 0/ away from the trans planar form. The energy ordering of the highest occupied molecular orbitals was determined to be n, ..pi.., n, and ..pi.., in order of increasing Koopmans theorem ionization potential. The close correspondence of these orbitals with those of two interacting CO molecules made possible generalizations of ground electronic state structure of ..cap alpha..-dicarbonyls and some predictions concerning excited electronic states. (auth)

Electronic structure of dicarbonyls. Ground state of glyoxal