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Luis Luis, Josep Maria
Kirtman, Bernard Christiansen, Ove |
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| 2006 | |
| We have implemented our new procedure for computing Franck-Condon factors utilizing vibrational configuration interaction based on a vibrational self-consistent field reference. Both Duschinsky rotations and anharmonic three-mode coupling are taken into account. Simulations of the first ionization band of Cl O2 and C4 H4 O (furan) using up to quadruple excitations in treating anharmonicity are reported and analyzed. A developer version of the MIDASCPP code was employed to obtain the required anharmonic vibrational integrals and transition frequencies | |
| application/pdf | |
| Luis, J.M., Kirtman, B., i Christiansen, O. (2006). A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling. Journal of Chemical Physics, 125 (15), 154114. Recuperat 8 febrer 2011,a http://link.aip.org/link/JCPSA6/v125/i15/p154114/s1 | |
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0021-9606 (versi贸 paper) 1089-7690 (versi贸 electr貌nica) |
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| http://hdl.handle.net/10256/3229 | |
| eng | |
| American Institute of Physics | |
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Reproducci贸 digital del document publicat a: http://dx.doi.org/10.1063/1.2360944 Articles publicats (D-Q) |
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| 漏 Journal of Chemical Physics, 2006, vol. 125, n煤m. 15 | |
| Tots els drets reservats | |
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Compostos clorats
Din脿mica molecular Ionitzaci贸 Simulaci贸 per ordinador Chlorine compounds Computer simulation Ionization Molecular dynamics |
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| A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
