MP4 study of the multimode coupling in protonated water dimer
| Autor: | A. E. Malevich, V. Balevicius, E.N. Kozlovskaya, I. Doroshenko, E. Shalamberidze, G. A. Pitsevich, V. Pogorelov, V. V. Sapeshko, E. Mahnach |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Coupling
Water dimer Proton Chemistry Organic Chemistry Anharmonicity Intermolecular force 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Analytical Chemistry Schrödinger equation Inorganic Chemistry symbols.namesake Potential energy surface Physics::Atomic and Molecular Clusters symbols Normal coordinates Physics::Chemical Physics Atomic physics 0210 nano-technology Spectroscopy |
| Zdroj: | Journal of Molecular Structure. 1139:328-332 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2017.03.022 |
| Popis: | The structure and frequencies of the protonated water dimer normal vibrations were calculated at the MP4/Aug-cc-pVTZ level of theory. Shared proton stretching vibrations were analyzed by constructing 4D potential energy surface using normal coordinates Q 6 , Q 7 , Q 8 , Q 9 , which describe intermolecular vibration of water monomers, stretching and bending vibrations of the shared proton, respectively. 1–4 dimensional vibrational Schrodinger equations were solved using the discrete variable representation method. Values of some anharmonic constants, responsible for the triple and quadruple modes coupling with the shared proton stretching vibrations were obtained. The efficiency of the hybrid method in the determination of the frequency of shared proton stretching vibrations was demonstrated during the solution of the vibrational problem with nD reduced dimension for all used values of n (n = 1–4). |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect