Ab initio calculations of the ground-state potential energy surface for the C?F bond decomposition inn-fluoropropane within the method for approximation of the frozen molecular fragment-Reference-Cited by-同舟云学术

Ab initio calculations of the ground-state potential energy surface for the C?F bond decomposition inn-fluoropropane within the method for approximation of the frozen molecular fragment

Published:1992-05-20 Issue:4 Volume:42 Page:917-928
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int. J. Quantum Chem.

Author:

Roszak S.,Kaufman Joyce J.

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Reference41 articles.

1. Molecular calculations with the nonempiricalab initioMODPOT,VRDDO, andMODPOT/VRDDO procedures. XI. Theoretical study of the [C6H5OH?OC6H5]? molecular complex:Ab initioMODPOT/VRDDO calculations and electrostatic molecular potential contour maps

2. Ab-initio electrostatic molecular potential contour maps for initiation step and Ab-Initio MRD-CI calculations for propagation step of cationic polymerization of oxetanes

3. Ab-InitioMRD-CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment I. H3C-NO2 decomposition in nitromethane

4. and Approximate Molecular Orbital Theory (McGraw-Hill, New York, 1970).

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