Hybridization effect upon the vibrational second hyperpolarizability: An ab initio study of acetylene, ethylene, and ethane

Quinet, Olivier; Champagne, Benoı̂t

doi:10.1002/1097-461x(2000)80:4/5<871::aid-qua37>3.0.co;2-2

Cited by 8 publications

References 47 publications

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Vibrational and electronic contributions to the polarizability and first hyperpolarizability of monosubstituted acetylene: Theoretical study

Saal

Ouamerali

2003

Int J of Quantum Chemistry

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ABSTRACT:The two contributions, vibrational and electronic, to the electrical properties polarizability and first hyperpolarizability of monosubstituted acetylene HC'COX (with X ϭ F, Cl, Br, OH, SH, BH 2 , NH 2 , CH 3 , and SiH 3 ) have been evaluated using the self-consistent field wave functions within the double-harmonic oscillator approximation. The results show that both contributions to the electrical properties are sensitive to the nature of the substituent: electronegativity, atomic volume, and X-weight. In some cases, X ϭ NH 2 , SiH 3 , and SH, the nonlinear optical response is essentially due to, and only to, the vibrational response ␤ L of the molecule. A complete study is made upon two tracks, upon the intrinsic properties of X and upon the IR and Raman spectra as well as the sum-over-modes expression. We also calculated the electrical properties at the AUG-cc-pVDZ basis set and at geometric parameters optimized at different levels of theory (B3LYP and MP2).

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Vibrational and electronic contributions to the polarizability and first hyperpolarizability of monosubstituted acetylene: Theoretical study

Saal

Ouamerali

2003

Int J of Quantum Chemistry

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Longitudinal NLO properties of C₂H₂, HCCF, and C₂F₂: Electron correlation and vibration effects

Medveď

Noga

Jacquemin

et al. 2004

Int J of Quantum Chemistry

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ABSTRACT:Electron correlation and vibration effects on longitudinal nonlinear optical properties of acetylene (C 2 H 2 ), fluoroacetylene (HCCF), and difluoroacetylene (C 2 F 2 ) have been studied using various quantum chemistry methods, including the second-order perturbation theory (MP2); coupled cluster approach with singles, doubles (CCSD), and noniterative triples (CCSD(T)); and density functional methods (B3LYP and B98). Evaluation of the static and dynamic vibration (nuclear relaxation) contributions was based on the finite field relaxation method. Particular attention has been devoted to the assessment of the electron correlation effects on the nuclear relaxation contributions to the molecular properties.

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Vibrational First and Second Hyperpolarizability of H-C≡N

Quinet

Champagne

2001

Nonlinear Optics for the Information Society

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Hybridization effect upon the vibrational second hyperpolarizability: An ab initio study of acetylene, ethylene, and ethane

Cited by 8 publications

References 47 publications

Vibrational and electronic contributions to the polarizability and first hyperpolarizability of monosubstituted acetylene: Theoretical study

Vibrational and electronic contributions to the polarizability and first hyperpolarizability of monosubstituted acetylene: Theoretical study

Longitudinal NLO properties of C₂H₂, HCCF, and C₂F₂: Electron correlation and vibration effects

Vibrational First and Second Hyperpolarizability of H-C≡N

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Hybridization effect upon the vibrational second hyperpolarizability: An ab initio study of acetylene, ethylene, and ethane

Cited by 8 publications

References 47 publications

Vibrational and electronic contributions to the polarizability and first hyperpolarizability of monosubstituted acetylene: Theoretical study

Vibrational and electronic contributions to the polarizability and first hyperpolarizability of monosubstituted acetylene: Theoretical study

Longitudinal NLO properties of C2H2, HCCF, and C2F2: Electron correlation and vibration effects

Vibrational First and Second Hyperpolarizability of H-C≡N

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Longitudinal NLO properties of C₂H₂, HCCF, and C₂F₂: Electron correlation and vibration effects