Diradical character dependence of third-harmonic generation spectra in open-shell singlet systems
| LEADER | caa a22 4500 | ||
|---|---|---|---|
| 001 | 605487758 | ||
| 003 | CHVBK | ||
| 005 | 20210128100452.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20150301xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-015-1618-6 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1618-6 | ||
| 245 | 0 | 0 | |a Diradical character dependence of third-harmonic generation spectra in open-shell singlet systems |h [Elektronische Daten] |c [Masayoshi Nakano, Benoît Champagne] |
| 520 | 3 | |a Using a two-site valence configuration interaction model, we reveal the diradical character (y) dependences of the third-harmonic generation (THG) spectra of singlet diradicaloids, which are described by the photon energy-dependent THG second hyperpolarizabilities γ. We particularly examine three- and two-photon resonance peaks associated with the dipole-allowed transition to the first excited state and with the dipole-forbidden transition to the second excited state, respectively. When increasing y, both peaks move to lower-energy region and become close to each other. Although the THG γ spectral intensities show resonance enhancements for any y value, we observe for THG γ the same bell-shape behavior as a function of y, as for the static γ, irrespective of the photon energy. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Second hyperpolarizability |2 nationallicence | |
| 690 | 7 | |a Third-harmonic generation spectra |2 nationallicence | |
| 690 | 7 | |a Open-shell molecule |2 nationallicence | |
| 690 | 7 | |a Diradical |2 nationallicence | |
| 700 | 1 | |a Nakano |D Masayoshi |u Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, 560-8531, Toyonaka, Osaka, Japan |4 aut | |
| 700 | 1 | |a Champagne |D Benoît |u Laboratoire de Chimie Théorique, University of Namur, rue de Bruxelles, 61, 5000, Namur, Belgium |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/3(2015-03-01), 1-9 |x 1432-881X |q 134:3<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1618-6 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1618-6 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Nakano |D Masayoshi |u Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, 560-8531, Toyonaka, Osaka, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Champagne |D Benoît |u Laboratoire de Chimie Théorique, University of Namur, rue de Bruxelles, 61, 5000, Namur, Belgium |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/3(2015-03-01), 1-9 |x 1432-881X |q 134:3<1 |1 2015 |2 134 |o 214 | ||