Excited state hyperpolarizability of LiAlH4 computed at the FSMRCCSD level and its use for mixed-frequency laser
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2203-6
Abstract: AbstractThe Constrained variation technique is used to obtain third-order energy response property in Fock space multi-reference coupled cluster singles and doubles (FSMRCCSD) formalism. Computational development is done to calculate first static hyperpolarizability of lithium aluminum… read more here.
Keywords: state; mixed frequency; excited state; hyperpolarizability ... See more keywords
Dynamic first hyperpolarizability of trans- and cis-isomers of azobenzene chromophore DO3 calculated at DFT and MP2 levels
Sign Up to like & getrecommendations! Published in 2018 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2018.06.017
Abstract: Abstract Both static and dynamic molecular quadratic nonlinear-optical characteristics of trans- and cis-isomers of azochromophore Disperse Orange, DO3, are studied by correlated MP2 technique and TD-DFT with two density functionals: meta-GGA M06-2X and range-separated ωB97X… read more here.
Keywords: mp2; cis isomers; first hyperpolarizability; trans cis ... See more keywords
First hyperpolarizability of isomers of pyridinium N-phenoxide betaine dye in solution using the ASEC-FEG method
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.03.070
Abstract: Abstract The linear and nonlinear properties of isomeric forms of pyridinium-N-phenoxide betaine dye were investigated in protic and aprotic solvents using atomistic simulations. We employed the sequential Quantum Mechanics/Molecular Mechanics (S-QM/MM) and the free energy… read more here.
Keywords: first hyperpolarizability; betaine dye; phenoxide betaine; hyperpolarizability ... See more keywords
Synthesis and Nonlinear Optical Behavior of Thermally Stable Chromophores Based on 9,9-Dimethyl-9H-fluoren-2-amine: Improving Intrinsic Hyperpolarizability through Modulation of “Push–Pull”
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c04795
Abstract: Improvement in the first hyperpolarizability (βHRS) as well as intrinsic hyperpolarizability (βint) of chromophores based on 9,9-dimethyl-9H-fluoren-2-amine through modulation of the conjugation pathway is described. A series of six novel chromophores with “linear” conjugation showed… read more here.
Keywords: intrinsic hyperpolarizability; chromophores based; dimethyl fluoren; based dimethyl ... See more keywords
An octupolar bis(porphyrinato) terbium(III) complex with the highest off-resonant hyperpolarizability
Sign Up to like & getrecommendations! Published in 2017 at "RSC Advances"
DOI: 10.1039/c7ra03033a
Abstract: A novel bis(porphyrinato) terbium double-decker complex HTb(DADAPor)2 with a twisted cuboid octupolar molecular symmetry exhibits the largest off-resonant first hyperpolarizability, as evaluated by harmonic light scattering measurements with = 1700 × 10−30 esu. read more here.
Keywords: bis porphyrinato; octupolar bis; porphyrinato terbium; terbium iii ... See more keywords
Endohedral metallofullerene electrides of Ca12O12 with remarkable nonlinear optical response
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DOI: 10.1039/d0ra08571e
Abstract: Herein, the structural, electronic, thermodynamic, linear and nonlinear optical properties of inorganic electrides, generated by alkali metal doping in group II–VI Ca12O12 fullerene, are studied. Endohedral doping of alkali metal leads to the formation of… read more here.
Keywords: alkali metal; response; remarkable nonlinear; hyperpolarizability ... See more keywords
DFT Study of the Structure, Reactivity, Natural Bond Orbital and Hyperpolarizability of Thiazole Azo Dyes
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DOI: 10.3390/ijms18020239
Abstract: The structure, reactivity, natural bond orbital (NBO), linear and nonlinear optical (NLO) properties of three thiazole azo dyes (A, B and C) were monitored by applying B3LYP, CAM-B3LYP and ωB97XD functionals with 6-311++G** and aug-cc-pvdz… read more here.
Keywords: bond orbital; thiazole azo; natural bond; hyperpolarizability ... See more keywords