Analyses of the ‘‘allowed’’ inversion barriers of H2O and NH3: Incompleteness of the Woodward–Hoffmann HOMO–LUMO symmetry ideas due to neglect of 〈φ0i‖ΔNA‖φ0i〉 molecular orbital terms-Reference-Cited by-同舟云学术

Analyses of the ‘‘allowed’’ inversion barriers of H2O and NH3: Incompleteness of the Woodward–Hoffmann HOMO–LUMO symmetry ideas due to neglect of 〈φ0i‖ΔNA‖φ0i〉 molecular orbital terms

Published:1986-06-15 Issue:12 Volume:84 Page:6907-6915
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Edmiston C.,Jarvie J.,Bartleson J.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.450696

Reference24 articles.

1. Tetrahedral methane without 2s → 2p promotion and hybridization: Direct calculation of the effects of promotion and hybridization in CH4, NH3, H2O, and H2S

2. Electron pair interactions in H2O, H2S, NH3, and CH4

3. Electron pair interactions in H2O, H2S, NH3, and CH4

4. Electron pair interactions in H2O, H2S, NH3, and CH4

5. Theorem Governing Changes in Molecular Conformation

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1. Predictive Concept for Lone-Pair Distortions − DFT and Vibronic Model Studies of AXn-(n-3) Molecules and Complexes (A = NIII to BiIII; X = F-I to I-I; n = 3−6);Journal of the American Chemical Society;2002-05-17

2. Trends in inversion barriers. I. Group‐15 hydrides;The Journal of Chemical Physics;1992-05

3. Interpretation of Molecular Behaviour by Localized Molecular Orbitals (LMOs);The Concept of the Chemical Bond;1990

4. The theoretical emperor is wearing the proper clothing! A detailed defense of teaching quantum chemical ideas in undergraduate chemistry courses;Journal of Chemical Education;1988-03