Solving the Schrödinger equation of atoms and molecules with the free-complement chemical-formula theory: First-row atoms and small molecules.
J Chem Phys
; 149(11): 114106, 2018 Sep 21.
Article
em En
| MEDLINE
| ID: mdl-30243284
ABSTRACT
The free-complement chemical-formula theory (FC-CFT) for solving the Schrödinger equation (SE) was applied to the first-row atoms and several small molecules, limiting only to the ground state of a spin symmetry. Highly accurate results, satisfying chemical accuracy (kcal/mol accuracy for the absolute total energy), were obtained for all the cases. The local Schrödinger equation (LSE) method was applied for obtaining the solutions accurately and stably. For adapting the sampling method to quantum mechanical calculations, we developed a combined method of local sampling and Metropolis sampling. We also reported the method that leads the calculations to the accurate energies and wave functions as definite converged results with minimum ambiguities. We have also examined the possibility of the stationarity principle in the sampling method:
it certainly works, though more extensive applications are necessary. From the high accuracy and the constant stability of the results, the present methodology seems to provide a useful tool for solving the SE of atoms and molecules.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2018
Tipo de documento:
Article