An ab initio molecular orbital study of the structures and energies of neutral and charged bimolecular complexes of NH3 with the hydrides AHn (A = N, O, F, P, S, and Cl)

Journal of Computational Chemistry

Volumn 10, Issue 5, 1989, Pages 603-615

  Del Bene, Janet E ^a  

^a YOUNGSTOWN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84988098082     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.540100503     Document Type: Article

References (72)

1. The energetic effects ofp,d, andf Gaussian polarization functions on closed-shell AHn oxygen and sulfur hydrides
2. Affinities of Ammonia and Methylamine for H+, Li+, K+and CH3+An Ab Initio SCF Study with Large Basis Sets
3. Basis set and correlation effects on computed proton affinities of some oxygen and nitrogen bases
4. Extensive theoretical studies of the hydrogen-bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, and (NH3)2
5. Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F
6. Stabilization of methyl anions by first-row substituents. The superiority of diffuse function-augmented basis sets for anion calculations
7. Basis sets for molecular interactions. 1. Construction and tests on (HF)2 and (H2O)2
8. Proton transfers between first- and second-row atoms: (H2OHSH2)+ and (H3NHSH2)+
9. Natural bond orbital analysis of molecular interactions: Theoretical studies of binary complexes of HF, H2O, NH3, N2, O2, F2, CO, and CO2 with HF, H2O, and NH3
10. Intermolecular potentials for ammonia based on the test particle model and the coupled pair functional method
11. Intermolecular potentials for ammonia based on the test particle model and the coupled pair functional method
12. Gas Phase Solvation of the Ammonium Ion by NH3and H2O and Stabilities of Mixed Clusters NH4+(NH3)n(H2O)w