On the electrostatic potential in linear periodic polymers

✍ Scribed by V.R. Saunders; C. Freyria-Fava; R. Dovesi; C. Roetti

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 1013 KB
• Volume: 84
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/0010-4655(94)90209-7

✦ Synopsis

The evaluation of the electrostatic potential arising from a line lattice with an electroneutral basis is formulated as an integral over an "effective" potential function. A procedure for the calculation of the "effective" potential function based on the Euler-MacLaurin summation formula is presented, and compared with Fourier representation and Taylor series expansion methods. A recursive scheme for the evaluation of the derivatives (of arbitrary order) of the "effective" potentiaj based on the Euler-MacLaurin representation is given. Finally, integrals involving products of Gaussian type functions and the "effective" potential are evaluated. Such integrals are required in studies of the electronic structure of linear periodic polymers if Gaussian basis sets are used.