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Theoretical calculations of excited state absorption
KTH, Tidigare Institutioner                               , Bioteknologi.ORCID-id: 0000-0002-1763-9383
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 sym-tetrazine. 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]
correlated molecular calculations, energy-loss spectroscopy, coupled-cluster singles, gaussian-basis sets, s-tetrazine, excitation-energies, response functions, electronic-spectrum, polarizabilities, formaldehyde
Identifikatorer
URN: urn:nbn:se:kth:diva-20234ISI: 000165904500003OAI: oai:DiVA.org:kth-20234DiVA, id: diva2:338927
Anmärkning
QC 20100525Tillgänglig från: 2010-08-10 Skapad: 2010-08-10 Senast uppdaterad: 2017-12-12Bibliografiskt granskad

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Ågren, Hans

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