ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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 (ΔE = -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 O—H and (OH)… N bonds are calculated and discussed.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540010413
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