Publication record
Evaluation of low-scaling methods for calculation of
phosphorescence parameters
| Title | Evaluation of low-scaling methods for calculation of
phosphorescence parameters |
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| Authors | E. Jansson, P. Norman, B. Minaev and H. Ågren |
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| Citation | J. Chem. Phys. 124 (11), 114106 (2006) |
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| Doi: | |
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| Year | 2006 |
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| Field | Molecular electronics and photonics |
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| Section | Response theory |
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| Sub-section | General response theory |
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| Keywords | phosphorescence, formaldehyde, scaled charges |
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| Abstract | In order to find a methodology that is a compromise between favorable
computational scaling and tolerable errors, a series of
nonrelativistic approaches for the calculation of radiative
phosphorescence lifetimes are benchmarked against fully relativistic
four-component results. The study of the a3A2--X1A1 transition
intensity in the series of H2CX molecules, where X is a chalcogene
atom, X=\O, S, Se, Te\, indicates a general good agreement between
fully relativistic four-component and nonrelativistic
perturbation-theoretical calculations. Among the nonrelativistic
approaches, the scaled-charge spin-orbit operator approach is
recognized as to provide transition matrix elements that are in good
agreement with those obtained with the more elaborate Breit--Pauli and
atomic mean field spin-orbit operators. This finding supports
phosphorescence calculations using the available linear scaling
technology for large complexes and, together with effective core
potentials, large complexes including heavy elements. |
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