Ítem
|
Luis Luis, Josep Maria
Kirtman, Bernard Christiansen, Ove |
|
| 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 | |
|
0021-9606 (versió paper) 1089-7690 (versió electrònica) |
|
| http://hdl.handle.net/10256/3229 | |
| eng | |
| American Institute of Physics | |
|
Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.2360944 Articles publicats (D-Q) |
|
| © Journal of Chemical Physics, 2006, vol. 125, núm. 15 | |
| Tots els drets reservats | |
|
Compostos clorats
Dinàmica molecular Ionització Simulació per ordinador Chlorine compounds Computer simulation Ionization Molecular dynamics |
|
| A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
