Affiliations: Laboratorio de Química Computacional, Centro de Química, Apartado, Caracas, Venezuela | [x] Centro Tecnológico, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela | [y] Departamento de Química, Facultad Experimental de Ciencias, La Universidad del Zulia LUZ, Maracaibo, Venezuela | [z] Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Caracas, Venezuela
Correspondence:
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Corresponding author: Alexander Peraza, Laboratorio de Química Computacional, Centro de Química, Apartado, 21827, Caracas, Venezuela. E-mail: [email protected].
Abstract: Fundamental issues of quantum chemistry related with parametric quantum methods (PQMs), such as, set of elementary functionals (SEF), exact energy functional, and minimax principle (MMP) are discussed in terms of elementary functionals (EF). In this work, it is shown the possibility of PQM development based on two-centers parametric elementary functionals (PEFs) obtained from simulation of analytical EFs, using q-exponential (QE) type functions. All electrons are included and NDO approximations are not considered. Comparison between analytical and PEF for H-H, C-C and C-H pairs of atoms are performed and very reasonable modeling of intraatomic Hcore (IH), electron-nucleus potential (V), overlap (S), and Coulomb two-center (G) integrals were obtained. Four- and three-center are proposed to be calculated by Mayer’s partition energy (MPE) approximation in terms of one- and two-centers PEFs. Trials for small molecules using PEFs and for MPE approach are presented and a scheme for a new PQM is proposed.
