ArTS Archivio della ricerca di Trieste
ArTS è il sistema di gestione integrata dei dati della ricerca adottato dall' Università degli Studi di Trieste
EnglishZero-point vihrational contributions to indirect spin-spin coupling constants for N-2, CO, HF, H2O, C2H2, and CH4 are calculated via explicitly anharmonic approaches. Thermal averages of indirect spin-spin coupling constants are calculated for the same set of molecules and for C2X4, X = H, F, Cl. Potential energy surfaces have been calculated on a grid of points and analytic representations have been obtained by a linear least-squares fit in a direct product polynomial basis. Property Surfaces have been represented by a fourth-order Taylor expansion around the equilibrium geometry. The electronic structure calculations employ density functional theory, and vibrational contributions to indirect spin-spin coupling constants are calculated employing vibrational self-consistent-field and vibrational configuration-interaction methods. The performance of vibrational perturbation theory and various approximate variational calculations are discussed. Thermal averages are computed by state-specific and virtual vibrational self-consistent-field methods.
| Titolo: | Vibrational contributions to indirect spin-spin coupling constants calculated via variational anharmonic approaches |
| Autori: | |
| Data di pubblicazione: | 2008 |
| Rivista: | |
| Abstract: | Zero-point vihrational contributions to indirect spin-spin coupling constants for N-2, CO, HF, H2O, C2H2, and CH4 are calculated via explicitly anharmonic approaches. Thermal averages of indirect spin-spin coupling constants are calculated for the same set of molecules and for C2X4, X = H, F, Cl. Potential energy surfaces have been calculated on a grid of points and analytic representations have been obtained by a linear least-squares fit in a direct product polynomial basis. Property Surfaces have been represented by a fourth-order Taylor expansion around the equilibrium geometry. The electronic structure calculations employ density functional theory, and vibrational contributions to indirect spin-spin coupling constants are calculated employing vibrational self-consistent-field and vibrational configuration-interaction methods. The performance of vibrational perturbation theory and various approximate variational calculations are discussed. Thermal averages are computed by state-specific and virtual vibrational self-consistent-field methods. |
| Handle: | http://hdl.handle.net/11368/2870412 |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1021/jp804306s |
| Appare nelle tipologie: | 1.1 Articolo in Rivista |