Can I read Artefacts in Computed Potential Energy Surfaces on EtoBox?
Artefacts in Computed Potential Energy Surfaces by A.R. Gregory; M.N. Paddon-Row is a Physics and Astronomy article available to read on EtoBox.
What is Artefacts in Computed Potential Energy Surfaces about?
Mathematical "non-analyticities" may occur in potential energy curves caicuiated by way of single configuration molecular orbital (MO) theory (at any level of sophistication), for processes in which the MO configuration is not conserved [I ] . Ways of avoiding these "non-analyticities" have been suggested [l] \*. Tke processes themselves have been classified as "thermally forbidden, photochemically allowed" by Woodward and Hoffmann [2] and by others as "electronically forbidden" [3]. In situations with symme-try> they are characterized by a change in the lowest energy electron configuration, i.e., a change in orbital occupancy, during the course of reaction. Here we .examine the adequacy of three different LCAO MO methods for the construction of reliable potential energy surfaces for such processes. These are (i) Non-self-consistent field (non-SCF) LCAO single configuration methods, e.g., the extended Hiickel method [4] and non-SCF anti-symmetrized MO methods. (ii) Single configuration LCAO SCF methods [S, IO] , especially the restricted (closed shell) Roothaan-Hartree-Fock SCF method which is csed widely in many apprqximate and semi-empirical theories [ii]. (iii) The extension [6-
Who reads Artefacts in Computed Potential Energy Surfaces?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- A.R. Gregory; M.N. Paddon-Row
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)
- Published
- 1972
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)