DFT and HF–DFT calculations of 14N quadrupole coupling constants in molecules
✍ Scribed by William C Bailey
- Book ID
- 108430883
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 102 KB
- Volume
- 252
- Category
- Article
- ISSN
- 0301-0104
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## Abstract Density functional theory investigation of ^14^N nuclear quadrupole coupling constants (NQCC) for HMX polymorphs was performed. During the calculation of NQCC and asymmetry parameter (__η__) of __β__‐HMX, single molecule model is found to be worse than cluster model. The calculated resu
## Abstract One‐bond heteronuclear spin‐spin coupling constants ^1^__J__~PX~ (XH, O, S, Se, C and N) between the phosphorus atom and axial and equatorial substituents in dioxaphosphorinanes are computed using density functional theory (DFT). The experimental values of these coupling constants for