AN ANALYSIS OF MOLECULAR ELECTROSTATIC POTENTIALS OBTAINED BY A LOCAL DENSITY FUNCTIONAL-APPROACH Academic Article uri icon

abstract

  • Local density functional theory (DFTLDA) has been explored as a tool for obtaining the molecular electrostatic potential V(r), using the code DMol. We have presented and discussed DFTLDA electrostatic potentials for a representative series of molecules: ethylene, benzene, formamide, cytosine, and 2,3,7,8tetrachlorodibenzopdioxin. V(r) results obtained with a double numerical plus polarization (DNP) basis set show the key features that are characteristic of the ab initio potentials of these compounds and suggest that this is a useful approach, especially for large molecules that are difficult to study by ab initio methods. Copyright 1992 John Wiley & Sons, Inc.

published proceedings

  • INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

author list (cited authors)

  • MURRAY, J. S., SEMINARIO, J. M., CONCHA, M. C., & POLITZER, P.

citation count

  • 28

complete list of authors

  • MURRAY, JS||SEMINARIO, JM||CONCHA, MC||POLITZER, P

publication date

  • September 1992

publisher