Statistical properties of the energies and electric dipole moments of the bound vibrational states of the system HCO+/COH+

0351554 - ÚOCHB 2011 RIV NL eng J - Článek v odborném periodiku
Kraemer, W. P. - Špirko, Vladimír
Statistical properties of the energies and electric dipole moments of the bound vibrational states of the system HCO+/COH+.
Chemical Physics. Roč. 373, č. 3 (2010), s. 170-180. ISSN 0301-0104. E-ISSN 1873-4421
Grant CEP: GA AV ČR IAA400550511; GA MŠMT LC512
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: potential energy and electric dipole * density of states and nearest-neighbor level * spacing distributions
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.017, rok: 2010

From the ab initio calculated three-dimensional adiabatic double-minimum potential energy surface of the HCO+/COH+ system and the corresponding dipole moment surface the energies of all bound vibrational states and their effective dipole moments are determined applying the Suttcliffe–Tennyson Hamiltonian for triatomic molecules. The energy and dipole data are analysed in terms of statistical methods such as the density of states approach and the nearest-neighbor level spacing distribution (NNSD). Special effort is put into investigating the effect of the tunnelling motion across the isomerization barrier on the NNSD representations.
Trvalý link: http://hdl.handle.net/11104/0191284