A study of spin–orbit vibronic-coupling effects in the A∼3Π state of CCX (X = O, S, Se) and CNY (Y = N, P, As)
In: Chemical Physics Letters, Jg. 446 (2007-10-01), S. 256-261
Online
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Zugriff:
The vibronic structure of the A ∼ 3 Π excited electronic state of CCX (X = O, S, Se) and CNY (Y = N, P, As) has been calculated by considering Renner–Teller coupling together with spin–orbit coupling. The vibronic and spin–orbit coupling parameters have been determined by accurate ab initio electronic-structure calculations. The effect of the linear (in the bending mode) spin–orbit coupling mechanism [S. Mishra et al., J. Chem. Phys. 126 (2007) 134312] on the vibronic structure of the 3 Π electronic state has been discussed. The vibronic structures of the A ∼ 3 Π electronic state of CCSe and CNAs are found to exhibit pronounced perturbations due to the linear spin–orbit coupling term.
Titel: |
A study of spin–orbit vibronic-coupling effects in the A∼3Π state of CCX (X = O, S, Se) and CNY (Y = N, P, As)
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Autor/in / Beteiligte Person: | Poluyanov, Leonid V. ; Domcke, Wolfgang ; Mishra, Sabyashachi |
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Zeitschrift: | Chemical Physics Letters, Jg. 446 (2007-10-01), S. 256-261 |
Veröffentlichung: | Elsevier BV, 2007 |
Medientyp: | unknown |
ISSN: | 0009-2614 (print) |
DOI: | 10.1016/j.cplett.2007.08.065 |
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