Encontrados 5 documentos, a visualizar página 1 de 1
Sobre o confinamento espacial de sistemas quânticos: o oscilador harmônico unid...
Almeida,Marcos M.; Guimarães,Marcílio N.; Prudente,Frederico V.Neste trabalho estudamos dois tipos de sistemas quânticos confinados em uma região do espaço limitada por uma barreira de potencial infinita: o oscilador harmônico unidimensional e o átomo de hidrogênio. Os dois sistemas são de grande importância no estudo de propriedades físicas, tais como o espectro vibracional de moléculas em sólidos e o espectro de energia para um modelo de átomo sob pressão. Para ambos os ...
A Direct Evaluation of the Partition Function and Thermodynamic Data for Water ...
Prudente, Frederico V.; Varandas, António J. C.The rovibrational partition function of the water molecule is calculated using a classical statistical mechanics approach and a hybrid method recently proposed by Prudente et al. [J. Phys. Chem. A 2001, 105, 5272], which corrects the classical results. The phase-space integrals are solved using a Monte Carlo technique. For temperatures between 500 and 6000 K, the results are compared with previous approximate a...
Calculation of the Rovibrational Partition Function Using Classical Methods wit...
Prudente, Frederico V.; Riganelli, Antonio; Varandas, António J. C.The rovibrational partition functions of diatomic molecules are calculated using a classical framework plus quantum, semiclassical, and semiempirical corrections. The most popular methods to calculate such corrections are briefly reviewed and applied to the benchmark H2 molecule. A novel hybrid scheme is proposed and applied to H2, HCl, and ArO. Each method is analyzed with a view to find an economical way to c...
On the Rovibrational Partition Function of Molecular Hydrogen at High Temperatures
Riganelli, Antonio; Prudente, Frederico V.; Varandas, António J. C.We report a comparative study of the vibrational and rovibrational partition functions using several quantum and classical statistical mechanics approaches. The calculations refer to H2, but the conclusions are anticipated to be valid also for larger systems. ; http://dx.doi.org/10.1021/jp011330o
Quantum Monte Carlo study of vibrational states of silanone
Acioli, Paulo H.; Costa, L. S.; Prudente, Frederico V.We report correlation function quantum Monte Carlo (CFQMC) calculations of the vibrational levels on the silanone potential energy surface developed by Koput and co-workers. We computed the vibrational modes up to 3500 cm-1 and up to the fifth excited vibrational mode. Our results are in agreement with those reported by Koput et al. These results are important to future theoretical and experimental investigatio...
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