Scaling law for molecular hyperpolarizabilities

نویسنده

  • David P. Shelton
چکیده

Scaling laws for third-order susceptibilities are important in guiding efforts to develop better nonlinear-optical materials. Usually these scaling laws are derived by consideration of simplified model systems chosen for analytic or computational tractability, and they are mostly untested by experiment.'3 Here we derive a scaling law based on an essentially exact solution for the hyperpolarizability of a real system, the hydrogen atom.4 Then we test this scaling law with measurements for a range of atoms and molecules. For the hydrogen atom the dispersion of the hyperpolarizability y(-vP; V1, v2, V3) frequencies well below resonance is accurately represented by a power series in vL 2 = va2 + vi2

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

THE SCALING LAW FOR THE DISCRETE KINETIC GROWTH PERCOLATION MODEL

The Scaling Law for the Discrete Kinetic Growth Percolation Model The critical exponent of the total number of finite clusters α is calculated directly without using scaling hypothesis both below and above the percolation threshold pc based on a kinetic growth percolation model in two and three dimensions. Simultaneously, we can calculate other critical exponents β and γ, and show that the scal...

متن کامل

Measurements of molecular hyperpolarizabilities for ethylene , butadiene , hexatriene , and benzene

We report measurements of third-order nonlinear electric polarizabilities (hyperpolarizabilities) for ethylene, 1,3-butadiene, 1,3, 5-hexatriene and benzene molecules in the gas phase using dc electric-field induced optical second-harmonic generation. 1,2 The hyperpolarizabilities of conjugated molecules have been of interest for some time. 3-6 Because of the delocalized 7T electrons these hype...

متن کامل

Analytic density functional theory calculations of pure vibrational hyperpolarizabilities: the first dipole hyperpolarizability of retinal and related molecules.

We present a general approach for the analytic calculation of pure vibrational contributions to the molecular (hyper)polarizabilities at the density functional level of theory. The analytic approach allows us to study large molecules, and we apply the new code to the study of the first dipole hyperpolarizabilities of retinal and related molecules. We investigate the importance of electron corre...

متن کامل

Uncoupled Hartree-Fock Calculations of the Polarizability and Hyperpolarizabilities of Nitrophenols

The polarizability and hyperpolarizabilities of nitrophenols as model compounds for studying nonlinear optics have been investigated at the Hartree-Fock level of approximation by means of the Dalgarno Uncoupled Hartree-Fock (DUHF) or Sum Over Orbitals (SOO) method. The additive character and the charge transfer effects in 01, p, and y have been analyzed in terms of the u and n-molecular orbital...

متن کامل

Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling.

We present a second-quantization based atomic-orbital method for the computation of time-dependent response functions within Hartree-Fock and Kohn-Sham density-functional theories. The method is suited for linear scaling. Illustrative results are presented for excitation energies, one- and two-photon transition moments, polarizabilities, and hyperpolarizabilities for hexagonal BN sheets with up...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2002