Long‐range interactions in periodic helices. A method for accurate calculation at the hartree‐fock level

Lucjan Piela; Jean‐Marie ‐M André; Jean‐Luc ‐L Brédas; Joseph Delhalle

doi:10.1002/qua.560180842

Long‐range interactions in periodic helices. A method for accurate calculation at the hartree‐fock level

Lucjan Piela^*, Jean‐Marie ‐M André, Jean‐Luc ‐L Brédas, Joseph Delhalle

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

Abstract

A technique based on the multipole expansion is used to calculate accurately and for a negligible computing effort the long‐range contributions in helical systems. The only quantities to be evaluated are the multipole moments of the charge distribution in the reduced unit cell. The method is applied to the 2*3/1 isotactic polypropylene helix.

Original language	English (US)
Pages (from-to)	405-418
Number of pages	14
Journal	International Journal of Quantum Chemistry
Volume	18
Issue number	14 S
DOIs	https://doi.org/10.1002/qua.560180842
State	Published - 1980
Externally published	Yes

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

Access to Document

10.1002/qua.560180842

Cite this

@article{a4a76f28bf194266bec8100160cfea29,

title = "Long‐range interactions in periodic helices. A method for accurate calculation at the hartree‐fock level",

abstract = "A technique based on the multipole expansion is used to calculate accurately and for a negligible computing effort the long‐range contributions in helical systems. The only quantities to be evaluated are the multipole moments of the charge distribution in the reduced unit cell. The method is applied to the 2*3/1 isotactic polypropylene helix.",

author = "Lucjan Piela and Andr{\'e}, {Jean‐Marie ‐M} and Br{\'e}das, {Jean‐Luc ‐L} and Joseph Delhalle",

year = "1980",

doi = "10.1002/qua.560180842",

language = "English (US)",

volume = "18",

pages = "405--418",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley & Sons Inc.",

number = "14 S",

}

TY - JOUR

T1 - Long‐range interactions in periodic helices. A method for accurate calculation at the hartree‐fock level

AU - Piela, Lucjan

AU - André, Jean‐Marie ‐M

AU - Brédas, Jean‐Luc ‐L

AU - Delhalle, Joseph

PY - 1980

Y1 - 1980

N2 - A technique based on the multipole expansion is used to calculate accurately and for a negligible computing effort the long‐range contributions in helical systems. The only quantities to be evaluated are the multipole moments of the charge distribution in the reduced unit cell. The method is applied to the 2*3/1 isotactic polypropylene helix.

AB - A technique based on the multipole expansion is used to calculate accurately and for a negligible computing effort the long‐range contributions in helical systems. The only quantities to be evaluated are the multipole moments of the charge distribution in the reduced unit cell. The method is applied to the 2*3/1 isotactic polypropylene helix.

UR - http://www.scopus.com/inward/record.url?scp=84987063287&partnerID=8YFLogxK

U2 - 10.1002/qua.560180842

DO - 10.1002/qua.560180842

M3 - Article

AN - SCOPUS:84987063287

SN - 0020-7608

VL - 18

SP - 405

EP - 418

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 14 S

ER -

Long‐range interactions in periodic helices. A method for accurate calculation at the hartree‐fock level

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this