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Título: | On the use of explicitly correlated treatment methods for the generation of accurate polyatomic -He/H2 interaction potential energy surfaces: The case of C3-He complex and generalization |
Autor: | Al Mogren, M.M.; Denis-Alpizar, O.; Ben Abdallah, D.; Stoecklin, T.; Halvick, P.; Senent, María Luisa CSIC ORCID ; Hochlaf, M. | Palabras clave: | Bound states Manifolds Potential energy surfaces Excited states Coupled cluster |
Fecha de publicación: | 2014 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics 141: 044308 (2014) | Resumen: | Through the study of the C3(X̃1Σ g +) + He(1S) astrophysical relevant system using standard (CCSD(T)) and explicitly correlated (CCSD(T)-F12) coupled cluster approaches, we show that the CCSD(T)-F12/aug-cc-pVTZ level represents a good compromise between accuracy and low computational cost for the generation of multi-dimensional potential energy surfaces (PESs) over both intra- and inter-monomer degrees of freedom. Indeed, the CCSD(T)-F12/aug-cc-pVTZ 2D-PES for linear C3 and the CCSD(T)-F12/aug-cc-pVTZ 4D-PES for bent C 3 configurations gently approach those mapped at the CCSD(T)/aug-cc-pVXZ (X = T,Q) + bond functions level, whereas a strong reduction of computational effort is observed. After exact dynamical computations, the pattern of the rovibrational levels of the intermediate C3-He complex and the rotational and rovibrational (de-) excitation of C3 by He derived using both sets of PESs agree quite well. Since C3 shows a floppy character, the interaction PES is defined in four dimensions to obtain realistic collisional parameters. The C-C-C bending mode, which fundamental lies at 63 cm-1 and can be excited at very low temperatures is explicitly considered as independent coordinate. Our work suggests hence that CCSD(T)- F12/aug-cc-pVTZ methodology is the key method for the generation of accurate polyatomic - He/H2 multi-dimensional PESs. © 2014 AIP Publishing LLC. | URI: | http://hdl.handle.net/10261/110599 | DOI: | 10.1063/1.4890729 | Identificadores: | doi: 10.1063/1.4890729 issn: 0021-9606 |
Aparece en las colecciones: | (CFMAC-IEM) Artículos |
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