DOI: 10.1063/1.1356019. Coupled-perturbed Hartree–Fock theory for infinite periodic systems: Calculation of static electric properties of (LiH)n, (FH)n, (H2O)n, (–CNH–)n, and (–CH=CH

Coupled-perturbed Hartree–Fock theory for infinite periodic systems: Calculation of static electric properties of (LiH)n, (FH)n, (H2O)n, (–CNH–)n, and (–CH=CH–)n

10.1063/1.1356019

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Previously we have shown how to obtain the electric properties of a polymer or other periodic system at the coupled Hartree–Fock level by direct, analytical calculation rather than by extrapolation of oligomer results. Here we add computationally simpler noniterative formulas and test the methodology for the longitudinal dipole moment (μ), polarizability (α), first hyperpolarizability (β), and second hyperpolarizability (γ) of five quasilinear polymers: (LiH)n, (FH)n, (H2O)n, trans-polymethineimine (–CNH–)n, and trans-polyacetylene (–CH=CH–)n. The polymer values are in good agreement with large-oligomer calculations. In this connection the role of phase factors, particularly in determining the dipole moment, is elucidated. We are now in a good position to include electron correlation using methods analogous to those employed for molecular systems.

Bibliography

Bishop, D. M., Gu, F. L., & Kirtman, B. (2001). Coupled-perturbed HartreeâFock theory for infinite periodic systems: Calculation of static electric properties of (LiH)n,â(FH)n,â(H2O)n,â(âCNHâ)n, and (âCH=CHâ)n. The Journal of Chemical Physics, 114(17), 7633â7643.

Authors 3

David M. Bishop (first)
Feng Long Gu (additional)
Bernard Kirtman (additional)

References 33 Referenced 73

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 10:17 a.m.)
Deposited	2 years, 1 month ago (July 8, 2023, 4:48 p.m.)
Indexed	1 month, 3 weeks ago (July 2, 2025, 1:29 p.m.)
Issued	24 years, 3 months ago (May 1, 2001)
Published	24 years, 3 months ago (May 1, 2001)
Published Print	24 years, 3 months ago (May 1, 2001)

Funders 0

None

BibTeX

@article{Bishop_2001, title={Coupled-perturbed Hartree–Fock theory for infinite periodic systems: Calculation of static electric properties of (LiH)n, (FH)n, (H2O)n, (–CNH–)n, and (–CH=CH–)n}, volume={114}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1356019}, DOI={10.1063/1.1356019}, number={17}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bishop, David M. and Gu, Feng Long and Kirtman, Bernard}, year={2001}, month=may, pages={7633–7643} }

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