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Related Concept Videos

Calculations of Electric Potential II01:27

Calculations of Electric Potential II

An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
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The first law of thermodynamics establishes that the change in internal energy of a system is given by ΔU = q + w, where q is the heat exchanged, and w is the work performed. For a perfect gas, both internal energy (U) and enthalpy (H) depend solely on temperature. Consequently, for any change of state, whether reversible or irreversible, the internal energy change is determined by integrating the heat capacity at constant volume, and the enthalpy change by integrating the heat capacity at...
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Thermodynamic systems undergoing phase transitions or temperature changes experience energy transfer in the form of heat (q) and work (w). For a reversible phase change at constant temperature (T) and pressure (p), the process involves no chemical reaction but results in energy exchange between distinct phases.The heat transferred during this process corresponds to the latent heat of transition, which is the amount of heat energy absorbed or released by a substance when it changes from one...
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The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Comparison of static first hyperpolarizabilities calculated with various quantum mechanical methods.

C M Isborn1, A Leclercq, F D Vila

  • 1Department of Chemistry, University of Washington, Seattle, Washington 98195-1700, USA.

The Journal of Physical Chemistry. A
|January 30, 2007
PubMed
Summary

Predicting molecular nonlinear electro-optic (EO) behavior is key for organic EO devices. This study validates fast quantum methods like Density Functional Theory (DFT) for reliable EO property estimation.

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Published on: January 25, 2020

Area of Science:

  • Computational chemistry
  • Materials science
  • Quantum mechanics

Background:

  • Developing organic electro-optic (EO) devices requires accurate prediction of molecular nonlinear EO behavior.
  • Computational limitations restrict the use of high-accuracy quantum methods for large molecules.

Purpose of the Study:

  • To assess the reliability of commonly used, computationally inexpensive quantum methods for predicting nonlinear EO properties.
  • To compare the performance of semiempirical and Density Functional Theory (DFT) methods against higher-level methods.

Main Methods:

  • Calculated dipole moments, polarizabilities, and first-order hyperpolarizabilities for various organic molecules.
  • Employed Hartree-Fock (HF), Intermediate Neglect of Differential Overlap (INDO), and DFT methods.
  • Compared results from these methods to evaluate their predictive power for EO properties.

Main Results:

  • All tested methods, including HF, INDO, and DFT, consistently predicted the relative merits of molecules for EO applications.
  • The reliability of these faster quantum chemical methods was confirmed across a range of molecular structures.

Conclusions:

  • Fast quantum methods like DFT are suitable for estimating nonlinear electro-optic properties of organic molecules.
  • These findings support the development of organic-based electro-optic devices using computationally efficient prediction tools.