Accurate spectroscopic properties by diffusion quantum Monte Carlo calculations

Carvalho, Cassius Marcellus Costa; Gargano, Ricardo; Martins, João Batista Lopes; Politi, José Roberto dos Santos

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Campo DC	Valor	Idioma
dc.contributor.author	Carvalho, Cassius Marcellus Costa	-
dc.contributor.author	Gargano, Ricardo	-
dc.contributor.author	Martins, João Batista Lopes	-
dc.contributor.author	Politi, José Roberto dos Santos	-
dc.date.accessioned	2021-06-11T11:50:05Z	-
dc.date.available	2021-06-11T11:50:05Z	-
dc.date.issued	2020	-
dc.identifier.citation	CARVALHO, Cassius M. C. et al. Accurate spectroscopic properties by diffusion quantum Monte Carlo calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, v. 243, 118707, 2020. DOI: https://doi.org/10.1016/j.saa.2020.118707.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/41156	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Elsevier	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	Accurate spectroscopic properties by diffusion quantum Monte Carlo calculations	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Propriedades espectroscópicas	pt_BR
dc.subject.keyword	Monte Carlo, Método de	pt_BR
dc.subject.keyword	Curva de energia potencial	pt_BR
dc.identifier.doi	https://doi.org/10.1016/j.saa.2020.118707	pt_BR
dc.relation.publisherversion	https://www.sciencedirect.com/science/article/abs/pii/S1386142520306867	pt_BR
dc.description.abstract1	The capability of Diffusion Quantum Monte Carlo (DMC) to produce high quality potential energy curve (PEC) was evaluated. H2+, HeH+ and LiH PECs were built by all-electron fixed-node DMC calculations. Trial wave functions were obtained from Hartree-Fock (HF) (H2+), MCSCF and CI (HeH+ and LiH) calculations multiplied by Jastrow factor. The quality of these generated PECs was analyzed throughout equilibrium distance, dissociation energy, vibrational energies and rovibrational spectroscopic constants (ωe, ωexe, ωeye, αe, γe and Be). The Discrete Variable Representation (DVR) and the Dunham approaches were used to determine the rovibrational spectroscopic constants. The PECs and the aforementioned properties were also obtained by the following methods: MCSCF/aug-cc-pV5Z (LiH), CCSD(T)/aug-cc-pV5Z (HeH+ and LiH) and HF (H2+ and HeH+) levels. The results of these DMC computations, specially the DMC-DVR procedure, are the most accurate among others DMC calculations available in the literature for these systems. They suggest that DMC can be used to achieve accurate PECs to produce spectroscopic properties with the same level of accuracy of theoretical benchmarks and experimental data of the literature.	pt_BR
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