Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing.
نویسندگان
چکیده
A simple extended finite field nuclear relaxation procedure for calculating vibrational contributions to degenerate four-wave mixing (also known as the intensity-dependent refractive index) is presented. As a by-product one also obtains the static vibrationally averaged linear polarizability, as well as the first and second hyperpolarizability. The methodology is validated by illustrative calculations on the water molecule. Further possible extensions are suggested.
منابع مشابه
Degenerate four waves mixing in multilayer nanoshell
We will present a detailed investigation of intersubband transitions process in core-multi shells quantum dots. The confined wave functions and eigenenergies of electrons in quantum dots have been calculated under the effective-mass approximation by solving a three-dimensional Schrodinger equation. Excellent dependence is found between size effects, time relaxation and degenerate four wave mixi...
متن کاملDegenerate four waves mixing in multilayer nanoshell
We will present a detailed investigation of intersubband transitions process in core-multi shells quantum dots. The confined wave functions and eigenenergies of electrons in quantum dots have been calculated under the effective-mass approximation by solving a three-dimensional Schrodinger equation. Excellent dependence is found between size effects, time relaxation and degenerate four wave mixi...
متن کاملAnharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers
Restricted Hartree–Fock 6-31G calculations of electrical and mechanical anharmonicity contributions to the longitudinal vibrational second hyperpolarizability have been carried out for eight homologous series of conjugated oligomers—polyacetylene, polyyne, polydiacetylene, polybutatriene, polycumulene, polysilane, polymethineimine, and polypyrrole. To draw conclusions about the limiting infinit...
متن کاملSimple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: Curvature contributions
In the static field limit, the vibrational hyperpolarizability consists of two contributions due to: ~1! the shift in the equilibrium geometry ~known as nuclear relaxation!, and ~2! the change in the shape of the potential energy surface ~known as curvature!. Simple finite field methods have previously been developed for evaluating these static field contributions and also for determining the e...
متن کاملStatic and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method.
The vibrational contribution to static and dynamic (hyper)polarizability tensors of polyacetylene are theoretically investigated. Calculations were carried out by the finite field nuclear relaxation (FF-NR) method for periodic systems, newly implemented in the CRYSTAL code, using the coupled perturbed Hartree-Fock scheme for the required electronic properties. The effect of the basis set is als...
متن کاملذخیره 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 ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 128 11 شماره
صفحات -
تاریخ انتشار 2008