Ab initio MODPOT/VRDDO/MERGE calculations on energetic compounds. I. Mechanism of initiation of cationic polymerization from electrostatic molecular potential contour maps

2009 ◽  
Vol 20 (S15) ◽  
pp. 203-216
Author(s):  
Frank L. Tobin ◽  
P. C. Hariharan ◽  
Joyce J. Kaufman ◽  
Richard S. Miller
Keyword(s):  
Ab Initio ◽  
Cationic Polymerization ◽  
Energetic Compounds ◽  
Contour Maps ◽  
Molecular Potential ◽  
Electrostatic Molecular Potential

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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