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

1986 ◽  
Vol 6 (1) ◽  
pp. 315-330 ◽  
Author(s):  
Joyce J. Kaufman ◽  
P. C. Hariharan ◽  
S. Roszak ◽  
P. B. Keegstra
Keyword(s):  
Ab Initio ◽  
Cationic Polymerization ◽  
Contour Maps ◽  
Molecular Potential ◽  
Electrostatic Molecular Potential ◽  
Initiation Step ◽  
Ci Calculations

AB-INITIO MODPOT/VRDDO/MERGE CALCULATIONS ON LARGE BIOMEDICAL MOLECULES AND ELECTROSTATIC MOLECULAR POTENTIAL CONTOUR MAPS

1981 ◽  
Vol 367 (1 Quantum Chemi) ◽  
pp. 452-477 ◽  
Author(s):  
Joyce J. Kaufman ◽  
P. C. Hariharan ◽  
Herbert E. Popkie ◽  
Carlo Petrongolo
Keyword(s):  
Ab Initio ◽  
Contour Maps ◽  
Molecular Potential ◽  
Electrostatic Molecular Potential

Basis set superposition effect on difference electrostatic molecular potential contour maps

1980 ◽  
Vol 18 (1) ◽  
pp. 165-171 ◽  
Author(s):  
W. A. Sokalski ◽  
P. C. Hariharan ◽  
Joyce J. Kaufman ◽  
Carlo Petrongolo
Keyword(s):  
Basis Set ◽  
Contour Maps ◽  
Molecular Potential ◽  
Electrostatic Molecular Potential ◽  
Superposition Effect
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