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Statistical properties of the energies and electric dipole moments of the bound vibrational states of the system HCO+/COH+
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SYSNO ASEP 0351554 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Statistical properties of the energies and electric dipole moments of the bound vibrational states of the system HCO+/COH+ Author(s) Kraemer, W. P. (DE)
Špirko, Vladimír (UOCHB-X) ORCIDNumber of authors 2 Source Title Chemical Physics. - : Elsevier - ISSN 0301-0104
Roč. 373, č. 3 (2010), s. 170-180Number of pages 11 s. Language eng - English Country NL - Netherlands Keywords potential energy and electric dipole ; density of states and nearest-neighbor level ; spacing distributions Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA400550511 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000280580800003 DOI 10.1016/j.chemphys.2010.04.018 Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2011
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