| Full text | |
| Author(s): |
Total Authors: 2
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| Affiliation: | [1] Sao Paulo State Univ UNESP, Phys Dept, Inst Biosci Humanities & Exact Sci, BR-15054000 Sao Jose Do Rio Preto, SP - Brazil
Total Affiliations: 1
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| Document type: | Journal article |
| Source: | THEORETICAL CHEMISTRY ACCOUNTS; v. 137, n. 5 APR 12 2018. |
| Web of Science Citations: | 1 |
| Abstract | |
Ground-state energies for confined H-2 molecule are computed using the variational method. The approach proposed here uses a molecular wave function of the valence bond type, written as the sum of the covalent term and the ionic term. The molecule is confined in an impenetrable prolate spheroidal box. The atomic orbitals are built from a previous suggestion inspired by the factorization of the Schrodinger equation. The aim of this work is to propose a new wave function to be used for the confined hydrogen molecule. The polarizability and quadrupole moment are also calculated. The results obtained are in agreement with other results present in the literature, and they lead to a discussion about the relevance of the ionic term in the wave function. (AU) | |
| FAPESP's process: | 17/01757-9 - Variational calculation to electronic energy of confined molecules |
| Grantee: | Elso Drigo Filho |
| Support Opportunities: | Regular Research Grants |