Performance of a black-box-type rovibrational method in comparison with a tailor-made approach: Case study for the methane–water dimer
[EN]The present work intends to join and respond to the excellent and thoroughly documented rovibrational study of X. G. Wang and T. Carrington, Jr. [J. Chem. Phys. 154, 124112 (2021)] that used an approach tailored for floppy dimers with an analytic dimer Hamiltonian and a non-product basis set inc...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión enviada para evaluación y publicación |
| Fecha de publicación: | 2021 |
| País: | España |
| Institución: | Universidad de Salamanca (USAL) |
| Repositorio: | GREDOS. Repositorio Institucional de la Universidad de Salamanca |
| OAI Identifier: | oai:gredos.usal.es:10366/170041 |
| Acceso en línea: | http://hdl.handle.net/10366/170041 |
| Access Level: | acceso abierto |
| Palabra clave: | Rovibrational spectroscopy GENIUSH code G-matrix Floppy dimers Methane-water dimer |
| Sumario: | [EN]The present work intends to join and respond to the excellent and thoroughly documented rovibrational study of X. G. Wang and T. Carrington, Jr. [J. Chem. Phys. 154, 124112 (2021)] that used an approach tailored for floppy dimers with an analytic dimer Hamiltonian and a non-product basis set including Wigner D functions. It is shown in the present work that the GENIUSH black-box-type rovibrational method can approach the performance of the tailor-made computation for the example of the floppy methane-water dimer. Rovibrational transition energies and intensities are obtained in the black-box-type computation with a twice as large basis set and in excellent numerical agreement in comparison with the more efficient tailor-made approach. |
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