On the resolution of the optical rotatory power of chiral molecules into atomic terms. A study of hydrogen peroxide
A scheme for resolving average optical rotatory power of a molecule into atomic contributions, applied to hydrogen peroxide, is presented. The scheme is based on the acceleration gauge for the electric dipole, and the torque formalism. Calculations are carried out to test the reliability of the part...
| Autores: | , , , |
|---|---|
| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2002 |
| País: | Argentina |
| Recursos: | Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales |
| Repositorio: | Biblioteca Digital (UBA-FCEN) |
| Idioma: | inglés |
| OAI Identifier: | paperaa:paper_00219606_v116_n15_p6427_Ligabue |
| Acesso em linha: | http://hdl.handle.net/20.500.12110/paper_00219606_v116_n15_p6427_Ligabue |
| Access Level: | acceso abierto |
| Palavra-chave: | Convergence of numerical methods Hamiltonians Molecular dynamics Optical resolving power Optical rotation Torque Optical rotatory power Hydrogen peroxide |
| Resumo: | A scheme for resolving average optical rotatory power of a molecule into atomic contributions, applied to hydrogen peroxide, is presented. The scheme is based on the acceleration gauge for the electric dipole, and the torque formalism. Calculations are carried out to test the reliability of the partition method. The force and torque gauges provide different numerical values for atomic contributions. |
|---|