Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes

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Fältnamn	Indikatorer	Metadata
000		01662naa a2200325 4500
001		oai:DiVA.org:kth-198850
003		SwePub
008		161221s1996 \| \|\|\|\|\|\|\|\|\|\|\|000 \|\|eng\|
024	7	a https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-1988502 URI
040		a (SwePub)kth
041		a engb eng
042		9 SwePub
072	7	a ref2 swepub-contenttype
072	7	a art2 swepub-publicationtype
100	1	a Norman, P.4 aut
245	1 0	a Efficient parallel implementation of response theory :b Calculations of the second hyperpolarizability of polyacenes
264	1	c 1996
338		a print2 rdacarrier
500		a QC 20161222
520		a We describe an efficient parallel implementation of response theory for calculations of molecular properties, and demonstrate its performance by calculations on a series of polyacene molecules, from benzene to hexacene. The polarizability and the second hyperpolarizability of the molecules in this series are found to scale as N 1.4 and N 3.5, respectively, where N is the number of benzene rings in the molecule. These N-dependences are weaker than those predicted for the linear polyenes.
650	7	a NATURVETENSKAPx Kemix Teoretisk kemi0 (SwePub)104072 hsv//swe
650	7	a NATURAL SCIENCESx Chemical Sciencesx Theoretical Chemistry0 (SwePub)104072 hsv//eng
700	1	a Jonsson, D.4 aut
700	1	a Ågren, H.4 aut
700	1	a Dahle, P.4 aut
700	1	a Ruud, K.4 aut
700	1	a Helgaker, T.4 aut
700	1	a Koch, H.4 aut
773	0	t Chemical Physics Lettersg 253:1-2, s. 1-7q 253:1-2<1-7x 0009-2614x 1873-4448
856	4 8	u https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-198850

Av författaren/redakt...: Norman, P.; Jonsson, D.; Ågren, H.; Dahle, P.; Ruud, K.; Helgaker, T.; visa fler...; Koch, H.; visa färre...

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