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Theoretical calculations of excited state absorption
KTH.
2000 (Engelska)Ingår i: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 2, nr 23, s. 5357-5363Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Excitation energies and transition dipole moments between excited electronic states have been calculated using various theoretical methods to investigate the ability to describe excited state absorption. Quadratic response theory is used in combination with self-consistent field, multi-configurational self-consistent field, and coupled-cluster electronic structure methods. The results of these different methods are compared. The set of molecules considered includes lithium hydride, carbon monoxide, formaldehyde, formamide, and symtetrazine. For some of the molecules results are also compared with the method of applying linear response theory to an excited state wavefunction separately optimized by means of the multi-configurational self-consistent field method.

Ort, förlag, år, upplaga, sidor
2000. Vol. 2, nr 23, s. 5357-5363
Nyckelord [en]
carbon monoxide, formaldehyde, formamide, lithium, tetrazine derivative, absorption, analytic method, article, chemical analysis, geometry, physical chemistry, structure analysis, theory
Nationell ämneskategori
Teoretisk kemi
Identifikatorer
URN: urn:nbn:se:kth:diva-198814DOI: 10.1039/b006782mScopus ID: 2-s2.0-0034544589OAI: oai:DiVA.org:kth-198814DiVA, id: diva2:1058916
Anmärkning

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Tillgänglig från: 2016-12-21 Skapad: 2016-12-21 Senast uppdaterad: 2017-11-29Bibliografiskt granskad

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