High-Resolution 27Al NMR Shift Calculation for Aluminosilicate Species Structural Units (Qn)/Q by Gaussian, Deconvolution and Resolution Enhancement Methods
Hartree-Fock self-consistent-field (HF-SCF) theory and the Gauge-including atomic orbital (GIAO) methods are used in calculation of 27Al NMR chemical shifts for units of compounds of various aluminate species of precursors for zeolites. Calculations were performed at geometries optimized at AM1 sem...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Babol Noshirvani University of Technology
2012-01-01
|
| Series: | Iranica Journal of Energy and Environment |
| Subjects: | |
| Online Access: | http://www.ijee.net/Journal/ijee/vol3/no2/8.pdf |