Ab Initio Molecular Local Nuclear Magnetic Shielding Tensors
| Autor: | Philip E. Hoggan, Ali Bağcı, Nabil Joudieh |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
010304 chemical physics
NDDO Chemistry MOPAC Gaussian Ab initio 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics symbols.namesake Quantum mechanics 0103 physical sciences Electromagnetic shielding symbols Molecule Gauge theory 0210 nano-technology Molecular site |
| Popis: | A formalism to evaluate susceptibility tensors in molecules χ and those of nuclear shielding σ k is developed using GIAO (gauge-including AOs). It uses the coupled-perturbed Hartree–Fock formalism. Originality resides in the definition of local susceptibilities. An in-house MOPAC code provides an NDDO approximation to this molecular site approach which has also been used for chemical shift determination within the GAUSSIAN suite of programs. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|