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Static first order hyperpolarizabilities of DNA base pairs: A configuration interaction study
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi (stängd 20110512).
2008 (engelsk)Inngår i: Journal of Molecular Structure: THEOCHEM, ISSN 0166-1280, Vol. 855, nr 1-3, s. 64-68Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We have investigated the role of H-bonding on the static first-order hyperpolarizabilities of DNA base pairs, namely, adenine-thymine (AT) and guanine-cytosine (GC). To interpret the effect of long-range dipolar interaction on this optical coefficient, the configuration interaction method has been implemented in these systems. Remarkably, the static first-order hyperpolarizability values gradually increases for the AT base pair as one increases the H-bonding distance between the DNA bases, whereas a reverse trend is observed for the GC base pair where the hyperpolarizability values pass through a minimum.

sted, utgiver, år, opplag, sider
2008. Vol. 855, nr 1-3, s. 64-68
Emneord [en]
DNA base pair, configuration interaction study, static first-order hyperpolarizability, two-state model, long-range dipolar interaction
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Identifikatorer
URN: urn:nbn:se:kth:diva-34134DOI: 10.1016/j.theochem.2008.01.002ISI: 000255850000010Scopus ID: 2-s2.0-41549088702OAI: oai:DiVA.org:kth-34134DiVA, id: diva2:419520
Merknad
QC 20110527Tilgjengelig fra: 2011-05-27 Laget: 2011-05-26 Sist oppdatert: 2017-12-11bibliografisk kontrollert

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