A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
نویسندگان
چکیده
منابع مشابه
A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling.
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 ClO(2) and C(4)H(4)O (furan) using up to quadruple excitations in treating anharmonicity a...
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An efficient new procedure for calculating Franck-Condon factors, based on the direct solution of an appropriate set of simultaneous equations, is presented. Both Duschinsky rotations and anharmonicity are included, the latter by means of second-order perturbation theory. The critical truncation of basis set is accomplished by a build-up procedure that simultaneously removes negligible vibratio...
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Franck-Condon (FC) integrals of polyatomic molecules are computed on the basis of vibrational self-consistent-field (VSCF) or configuration-interaction (VCI) calculations capable of including vibrational anharmonicity to any desired extent (within certain molecular size limits). The anharmonic vibrational wave functions of the initial and final states are expanded unambiguously by harmonic osci...
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Our new simple method for calculating accurate Franck-Condon factors including nondiagonal (i.e., mode-mode) anharmonic coupling is used to simulate the C2H4+X2B3u<--C2H4X1A(g) band in the photoelectron spectrum. An improved vibrational basis set truncation algorithm, which permits very efficient computations, is employed. Because the torsional mode is highly anharmonic it is separated from the...
متن کاملSimple Evaluation of Franck-condon Factors and Non-condon Effects in the Morse Potential
The calculation of Franck-Condon factors between different one-dimensional Morse potential eigenstates using a formula derived from the Wigner function is discussed. Our numerical calculations using a very simple program written in Mathematica is compared with other calculations. We show that our results have a similar accuracy as the calculations performed with more sophisticated methods. We d...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2006
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2360944