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
- 12 March 1988
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 34 (S22) , 619-653
- https://doi.org/10.1002/qua.560340866
Abstract
No abstract availableKeywords
This publication has 2 references indexed in Scilit:
- Ab‐initio electrostatic molecular potential contour maps for initiation step and Ab‐Initio MRD‐CI calculations for propagation step of cationic polymerization of oxetanesMakromolekulare Chemie. Macromolecular Symposia, 1986
- New Optimal Strategies for Ab-Initio Quantum Chemical Calculations on Large Drugs, Carcinogens, Teratogens, and BiomoleculesPublished by American Chemical Society (ACS) ,1979