| Main Title |
Development of a Model That Contains Both Multipole Moments and Gaussians for the Calculation of Molecular Electrostatic Potentials. |
| Author |
Rabinowitz, J. R. ;
Little, S. B. ;
|
| CORP Author |
Health Effects Research Lab., Research Triangle Park, NC. ;Environmental Health Research and Testing, Inc., Research Triangle Park, NC. |
| Publisher |
c1988 |
| Year Published |
1988 |
| Report Number |
EPA/600/J-88/546; |
| Stock Number |
PB91-109272 |
| Additional Subjects |
Quantum chemistry ;
Electrostatic charge ;
Mathematical models ;
Guassian quadrature ;
Biochemistry ;
Pyrroles ;
Reprints ;
Molecular electrostatic potential ;
Calculations
|
| Holdings |
| Library |
Call Number |
Additional Info |
Location |
Last
Modified |
Checkout
Status |
| NTIS |
PB91-109272 |
Some EPA libraries have a fiche copy filed under the call number shown. |
|
07/26/2022 |
|
| Collation |
15p |
| Abstract |
The electrostatic interaction is a critical component of intermolecular interactions in biological processes. Rapid methods for the computation and characterization of the molecular electrostatic potential (MEP) that segment the molecular charge distribution and replace this continuous function by a series of multipole moments for each segment have been described. There are two sources of error in these techniques: (1) The truncation of the expansion after just a few terms, (2) The charge in the segmental distribution that is more distant from the expansion center than the observation point. In order to expand this range a method is introduced that uses exact techniques to compute the MEP for the part of the molecular charge distribution described by the gaussians on each atom with the smallest exponential parameter and uses segmental multipole methods for the remainder of the charge. Using pyrrole with an STO-3g wave function as an example, this method significantly improves the potential in the range 1.4-2.0 A from atoms with only an increase of 1% in computational effort needed when compared to a computation of the exact potential. If other basis sets are used with more diffuse gaussians the convergence of the multipole expansion will be at greater distances from the atoms and this type of correction will be more important. |
| Supplementary Notes |
Pub. in International Jnl. of Quantum Chemistry: Quantum Chemistry Symposium 22, p721-733 Dec 88. Prepared in cooperation with Environmental Health Research and Testing, Inc., Research Triangle Park, NC. |
| NTIS Title Notes |
Journal article. |
| Title Annotations |
Reprint: Development of a Model That Contains Both Multipole Moments and Gaussians for the Calculation of Molecular Electrostatic Potentials. |
| Category Codes |
99F; 57B |
| NTIS Prices |
PC A03/MF A01 |
| Primary Description |
600/10 |
| Document Type |
NT |
| Cataloging Source |
NTIS/MT |
| Control Number |
034834449 |
| Origin |
NTIS |
| Type |
CAT |
