"BOND ORBITAL"' AND "MODIFIED ELECTRON-PAIR" CALCULATIONS ON THE AMMONIA MOLECULE
UPPSALA UNIV (SWEDEN)
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Non-empirical calculations of the electronic structure of the ammonia molecule are carried out using a bond-orbital and a modified electron-pair function. The calculated binding energy is 0.348 a.u. 76 of the experimental value and 0.381 a.u. 83 respectively. The best theoretical value previously known was 0.378 a.u., the result of a self-consistent LCAO calculation including limited configuration interaction. It is concluded that the modified electron-pair function is an adequate simple approximation, and the frozen core approximation employed in the calculation is satisfactory. The dipole moment is also calculated, and reasonable agreement with the experimental value is obtained.
- Physical Chemistry