Variational Calculation of Highly Excited Rovibrational Energy Levels of H2O2
نویسندگان
چکیده
منابع مشابه
Variational Calculation of Highly Excited Rovibrational Energy Levels of H<sub>2</sub>O<sub>2</sub>
Results are presented for highly accurate ab initio variational calculation of the rotation−vibration energy levels of H2O2 in its electronic ground state. These results use a recently computed potential energy surface and the variational nuclear−motion programs WARV4, which uses an exact kinetic energy operator, and TROVE, which uses a numerical expansion for the kinetic energy. The TROVE calc...
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Variational rovibrational calculations performed on the molecules H,O and CH; are discussed with a view to pin-pointing the best solution strategy for each system. While all the methods discussed appeared to be reliable for the low-lying levels of water, CHf has proved a more testing system. A recently proposed method for calculating highly rotationally excited states is applied to the I = 10 l...
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The dissociation energies of all rotation-vibrational states of the molecular HD in the ground electronic state are calculated to a high accuracy by including nonadiabatic, relativistic alpha(2), and quantum electrodynamic alpha(3) effects, with approximate treatment of small higher order alpha(4), and finite nuclear size corrections. The obtained result for the ground molecular state of 36 405...
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متن کاملQuantum calculation of highly excited vibrational energy levels of CS2(X) on a new empirical potential energy surface and semiclassical analysis of 1:2 Fermi resonance.
We report a refined potential energy function for the ground electronic state of CS2 based on a least-squares fitting to several low-lying experimental vibrational frequencies. Energy levels up to 20,000 cm(-1) have been obtained on this empirical potential using the Lanczos algorithm and potential optimized discrete variable representation. Among them, 329 levels below 10,000 cm(-1) are assign...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2013
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp401216g