Molecular polarization involves the separation of electric charge in a molecule due to the result of an
induced external field leading to a dipole having a positive charge on one side and the negative charge at
the other end. This helps us to know the characteristics of molecules and how they react with others. It is
also helpful to know their physical and chemical properties. Molecular polarization also includes its
intermolecular forces, dielectric behavior and chemical reaction. It also talks about the difference in
electronegativity of the combining atom, its molecular geometry binding patterns and shows how the
external field affect it. The percentage static polarization for each element in m^3 were determined as per
the MATLAB program of alpha_Cl2 = 4.48e-30, % chlorine (Cl2) alpha_Be = 2.78e-30, % beryllium (Be)
alpha_Ca = 4.2e-30, % calcium (Ca) alpha_Mg = 4.1e-30, % magnesium (Mg) and alpha_Br2 = 5.25e-
30, % bromine (Br2). Also percentage calculation of frequency-dependent polarization using the given
formula P_m_Cl2 = P_s_Cl2 ./ (1 + 1i * omega * tau), P_m_Be = P_s_Be ./ (1 + 1i * omega * tau),
P_m_Ca = P_s_Ca ./ (1 + 1i * omega * tau), P_m_Mg = P_s_Mg ./ (1 + 1i * omega * tau) and P_m_Br2
= P_s_Br2 ./ (1 + 1i * omega * tau) was applied in the simulation of the process network of each element
polarization.

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1. Engkvist O, Åstrand PO, Karlström G. Accurate intermolecular potentials obtained from molecular wave functions: Bridging the gap between quantum chemistry and molecular simulations. Chem Rev. 2000;100(11):4087–4108.
2. Buckingham AD. Molecules in optical, electric, and magnetic fields: a personal perspective. Annual Rev Phys Chem. 1998;49(1):13–25.
3. Buckingham AD. The effects of collisions on molecular properties. Pure Appl Chem. 1980;52(10):2253–2260.
4. Bonin KD, Kadar-Kallen MA. Linear electric-dipole polarizabilities. Int J Modern Phys B. 1994;8(24):3313–3370.
5. Warshel A, Kato M, Pisliakov AV. Polarizable force fields: history, test cases, and prospects. J Chem Theory Comput. 2007;3(6):2034–2045.
6. Chopra P, Carlacci L, King HF, Prasad PN. Ab initio calculations of polarizabilities and second hyperpolarizabilities in organic molecules with extended. pi.-electron conjugation. J Phys Chem. 1989;93(20):7120–7130.
7. Chu SI. Recent developments in semiclassical Floquet theories for intense-field multiphoton processes. Adv Atom Mol Phys. 1985;21:197–253.
8. Wang J, Hou T. Application of molecular dynamics simulations in molecular property prediction. 1. density and heat of vaporization. J Chem Theory Comput. 2011;7(7):2151–2165.
9. Hameka HF. Theory of magnetic rotation spectra. J Chem Phys. 1962;36(10):2540–2547.
10. Purvis III GD, Bartlett RJ. Molecular hyperpolarizabilities. II. A correlated study of H2O. Phys Rev A. 1981;23(4):1594.

Molecular polarization involves the separation of electric charge in a molecule due to the result of an
induced external field leading to a dipole having a positive charge on one side and the negative charge at
the other end. This helps us to know the characteristics of molecules and how they react with others. It is
also helpful to know their physical and chemical properties. Molecular polarization also includes its
intermolecular forces, dielectric behavior and chemical reaction. It also talks about the difference in
electronegativity of the combining atom, its molecular geometry binding patterns and shows how the
external field affect it. The percentage static polarization for each element in m^3 were determined as per
the MATLAB program of alpha_Cl2 = 4.48e-30, % chlorine (Cl2) alpha_Be = 2.78e-30, % beryllium (Be)
alpha_Ca = 4.2e-30, % calcium (Ca) alpha_Mg = 4.1e-30, % magnesium (Mg) and alpha_Br2 = 5.25e-
30, % bromine (Br2). Also percentage calculation of frequency-dependent polarization using the given
formula P_m_Cl2 = P_s_Cl2 ./ (1 + 1i * omega * tau), P_m_Be = P_s_Be ./ (1 + 1i * omega * tau),
P_m_Ca = P_s_Ca ./ (1 + 1i * omega * tau), P_m_Mg = P_s_Mg ./ (1 + 1i * omega * tau) and P_m_Br2
= P_s_Br2 ./ (1 + 1i * omega * tau) was applied in the simulation of the process network of each element
polarization.

🔒 This is a subscription article

Full text is available to subscribers and institutional members. Please choose an option below to access it.

1. Engkvist O, Åstrand PO, Karlström G. Accurate intermolecular potentials obtained from molecular wave functions: Bridging the gap between quantum chemistry and molecular simulations. Chem Rev. 2000;100(11):4087–4108.
2. Buckingham AD. Molecules in optical, electric, and magnetic fields: a personal perspective. Annual Rev Phys Chem. 1998;49(1):13–25.
3. Buckingham AD. The effects of collisions on molecular properties. Pure Appl Chem. 1980;52(10):2253–2260.
4. Bonin KD, Kadar-Kallen MA. Linear electric-dipole polarizabilities. Int J Modern Phys B. 1994;8(24):3313–3370.
5. Warshel A, Kato M, Pisliakov AV. Polarizable force fields: history, test cases, and prospects. J Chem Theory Comput. 2007;3(6):2034–2045.
6. Chopra P, Carlacci L, King HF, Prasad PN. Ab initio calculations of polarizabilities and second hyperpolarizabilities in organic molecules with extended. pi.-electron conjugation. J Phys Chem. 1989;93(20):7120–7130.
7. Chu SI. Recent developments in semiclassical Floquet theories for intense-field multiphoton processes. Adv Atom Mol Phys. 1985;21:197–253.
8. Wang J, Hou T. Application of molecular dynamics simulations in molecular property prediction. 1. density and heat of vaporization. J Chem Theory Comput. 2011;7(7):2151–2165.
9. Hameka HF. Theory of magnetic rotation spectra. J Chem Phys. 1962;36(10):2540–2547.
10. Purvis III GD, Bartlett RJ. Molecular hyperpolarizabilities. II. A correlated study of H2O. Phys Rev A. 1981;23(4):1594.