Structural stability and the low‐lying singlet and triplet states of BN‐n‐acenes, n = 1–7
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DOI: 10.1002/jcc.27038
Abstract: The chemical stability and the low‐lying singlet and triplet excited states of BN‐n‐acenes (n = 1–7) were studied using single reference and multireference methodologies. From the calculations, descriptors such as the singlet‐triplet splitting, the natural… read more here.
Keywords: stability low; singlet triplet; lying singlet; low lying ... See more keywords
A Highly Correlated, Multireference Study of the Lowest Lying Singlet and Triplet States of the Four Thiophene Diradicals
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DOI: 10.1002/jcc.70044
Abstract: The energies and geometries of the lowest lying singlet and triplet states of the four diradicals formed by removing two H atoms from thiophene have been characterized. We utilized the highly correlated, multireference methods configuration… read more here.
Keywords: states four; singlet; lowest lying; singlet triplet ... See more keywords