Home / Publications / Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates?

Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates?

Kirill Yu Suponitsky 1, 2
Kirill Yu Suponitsky
, 
Artem Eduardovich Masunov 2
Artem Eduardovich Masunov
, 
Mikhail Yuvenal'evich Antipin 1
Mikhail Yuvenal'evich Antipin
10.1016/j.mencom.2009.11.005
Published 2009-11-02
Communication , Volume 19, Issue 6, 311-313
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Suponitsky K. Yu., Masunov A. E., Antipin M. Y. Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates? // Mendeleev Communications. 2009. Vol. 19. No. 6. pp. 311-313.
GOST all authors (up to 50) Copy
Suponitsky K. Yu., Masunov A. E., Antipin M. Y. Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates? // Mendeleev Communications. 2009. Vol. 19. No. 6. pp. 311-313.
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TY - JOUR
DO - 10.1016/j.mencom.2009.11.005
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2009.11.005
TI - Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates?
T2 - Mendeleev Communications
AU - Suponitsky, Kirill Yu
AU - Masunov, Artem Eduardovich
AU - Antipin, Mikhail Yuvenal'evich
PY - 2009
DA - 2009/11/02
PB - Mendeleev Communications
SP - 311-313
IS - 6
VL - 19
ER -
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@article{2009_Suponitsky,
author = {Kirill Yu Suponitsky and Artem Eduardovich Masunov and Mikhail Yuvenal'evich Antipin},
title = {Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates?},
journal = {Mendeleev Communications},
year = {2009},
volume = {19},
publisher = {Mendeleev Communications},
month = {Nov},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2009.11.005},
number = {6},
pages = {311--313},
doi = {10.1016/j.mencom.2009.11.005}
}
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Suponitsky, Kirill Yu., et al. “Computational search for nonlinear optical materials: are polarization functions important in the hyperpolarizability predictions of molecules and aggregates?.” Mendeleev Communications, vol. 19, no. 6, Nov. 2009, pp. 311-313. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2009.11.005.

Keywords

DFT
Hyperpolarizability
molecular stacking associates

Abstract

Hyperpolarizability of conjugated molecules with relatively long π-system (three and more double bonds in the π-bridge) and molecular aggregates (composed of the same molecules) can be predicted at the Density Functional Theory level with the 6-31G basis set to within 5–10% (compared to 6-31+G* results), while 6-31G* and especially MIDI! basis sets are much less accurate.

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