Abstract
Natural orbitals of the three lowest single states of s-cis-butadiene are calculated by CNDO/S. Under the disrotatory closure of s-cis-butadiene to cyclobutene, the 2 1A1 natural orbitals are correlated differently from that described by the usual orbital diagram. The natural orbital correlations account for the main features of the potential surface.
Original language | English |
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Pages (from-to) | 588-592 |
Number of pages | 5 |
Journal | Chemical Physics Letters |
Volume | 64 |
Issue number | 3 |
DOIs | |
State | Published - 15 Jul 1979 |
Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry