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  4. Crystal Reference coordinate vibration analysis Vibratz (Hulinks Co., Ltd.)

Crystal Reference coordinate vibration analysis Vibratz
Hulinks Co., Ltd.

About This Product

VIBRATZ is software that calculates normal coordinate vibrations of any molecule or crystal using valence force constants and Urey-Bradley force field constants.

■Input

・Select a crystal, polymer space group, or molecular point group from the list ・Crystal unit cell parameters ・Atom coordinates, symmetric type or all atoms ・Detailed settings for force constants related to atomic type (atomic number, etc.), distance, and angle Calculations are done in Cartesian coordinates, not internal coordinates. There is no need to limit the number of force constants or provide redundant expressions. Advanced settings for force constants can be easily moved between structures. It can also be written in the form of a Cartesian matrix, so any potential energy function can be used.

■Output result

・Full list of fundamental vibrational mode frequencies (for crystals, optical or kappa=0 modes ) ・Atom motion in each mode ・Distribution of potential energy ・Plot of structure with atomic motion ・Synthesis of infrared and Raman spectra

■VIBRATZ Product Overview

VIBRATZ is software that models fundamental optical vibrations using the valence forces (bonds and angles between atoms) of compounds. VIBRATZ only calculates the fundamental frequency and does not calculate overtones or combinations (as these are usually very weak values ​​in the spectrum). Generally, in a molecule with n atoms, there are 3n-6 fundamental vibrations. In crystals, optical vibrations (or more strictly defined optical vibrations) are defined as having a wavevector of κ=0. In such vibrations, all unit cells behave equally. In contrast, in the case of non-optical vibrations, atoms in different unit cells exhibit independent motion. The number of optical vibrational modes is limited, and there are 3n-3 vibrational modes in a crystal. In this case, n indicates the number of atoms in the unit cell. On the other hand, the number of non-optical modes depends on the total number of atoms present in the actual crystal.

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    Crystal Reference coordinate vibration analysis Vibratz

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1 Models of Crystal Reference coordinate vibration analysis Vibratz

Image Part Number Price (excluding tax) Operating environment OS

VIBRATZ Win v2.3

$ 175.50〜

Windows 10/11
(*Since the product is a 32-bit application, it is not optimized for a 64-bit environment.)

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About Company Handling This Product

Hulinks Co., Ltd.

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Vibration Analysis Software　Hulinks Co., Ltd.
Hulinks Co., Ltd.

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