DOI: 10.1063/1.480727. Comment on “Calculation of <i>ab initio</i> dynamic hyperpolarizabilities of polymers” [J. Chem. Phys. <b>110</b>, 2717 (1999)]

Comment on “Calculation of ab initio dynamic hyperpolarizabilities of polymers” [J. Chem. Phys. 110, 2717 (1999)]

10.1063/1.480727

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We evaluate the static and dynamic electronic longitudinal polarizability and first hyperpolarizability of infinite poly-water by using the same geometry, the same orientation and the same basis set as Otto et al. but by applying the finite oligomer technique. We show that for the first hyperpolarizability, the polymeric values per unit cell calculated by Otto et al. are inconsistent by several orders of magnitude with respect to the infinite oligomer limit.

Bibliography

Jacquemin, D., & Champagne, B. (2000). Comment on âCalculation of ab initio dynamic hyperpolarizabilities of polymersâ [J. Chem. Phys. 110, 2717 (1999)]. The Journal of Chemical Physics, 112(3), 1616â1617.

Authors 2

Denis Jacquemin (first)
Benoı̂t Champagne (additional)

References 6 Referenced 13

10.1063/1.477995 / J. Chem. Phys. (1999)
{'key': '2023062610352710800_r2'}
{'key': '2023062610352710800_r3', 'first-page': '181', 'volume': '108', 'year': '1978', 'journal-title': 'Gazz. Chim. Ital.'} / Gazz. Chim. Ital. (1978)
10.1002/jcc.540120409 / J. Comput. Chem. (1991)
{'key': '2023062610352710800_r5'}
10.1021/jp962751m / J. Phys. Chem. A (1997)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:40 a.m.)
Deposited	2 years, 2 months ago (June 26, 2023, 6:45 a.m.)
Indexed	1 year, 6 months ago (Feb. 7, 2024, 3:22 p.m.)
Issued	25 years, 7 months ago (Jan. 15, 2000)
Published	25 years, 7 months ago (Jan. 15, 2000)
Published Print	25 years, 7 months ago (Jan. 15, 2000)

Funders 0

None

BibTeX

@article{Jacquemin_2000, title={Comment on “Calculation of ab initio dynamic hyperpolarizabilities of polymers” [J. Chem. Phys. 110, 2717 (1999)]}, volume={112}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.480727}, DOI={10.1063/1.480727}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jacquemin, Denis and Champagne, Benoı̂t}, year={2000}, month=jan, pages={1616–1617} }

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