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Theoretical calculations of excited state absorption
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-1763-9383
2000 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 2, no 23, 5357-5363 p.Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
2000. Vol. 2, no 23, 5357-5363 p.
Keyword [en]
correlated molecular calculations, energy-loss spectroscopy, coupled-cluster singles, gaussian-basis sets, s-tetrazine, excitation-energies, response functions, electronic-spectrum, polarizabilities, formaldehyde
URN: urn:nbn:se:kth:diva-20234ISI: 000165904500003OAI: diva2:338927
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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