✦ LIBER ✦
Properties of strong hydrogen-bonded systems. II. Ab initioSCF-MO study of the hydrogen bond between nitric acid and ammonia
✍ Scribed by Z. Latajka; M. M. Szczçśniak; H. Ratajczak; W. J. Orville-Thomas
- Publisher
- John Wiley and Sons
- Year
- 1980
- Tongue
- English
- Weight
- 185 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
The hydrogen‐bonded complex between nitric acid and ammonia molecules has been studied by the ab initio molecular orbital method using the 4‐31G basis set. The calculated interaction energy for the complex (Δ__E__ = −91.4 kJ mole^−1^) indicates that one is dealing with the strongest “nonionic” H‐bonded complex considered hitherto by theoretical methods. Other properties of the hydrogen‐bonded complex such as geometrical parameters, dipole moment, amount of charge transfer, and stretching force constants of the OH and (OH)… N bonds are calculated and discussed.