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Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability

✍ Scribed by Asbjørn Holt; Gunnar Karlström

Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
38 KB
Volume
29
Category
Article
ISSN
0192-8651

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✦ Synopsis

Table 1. Absolute Mean Error of Calculation for the Molecules Using Different Methods for Various Basis Sets. [kJ/mol] Method MB VDZ VDZP VTZP

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Inclusion of the quadrupole moment when
Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability
✍ Asbjørn Holt; Gunnar Karlström 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 84 KB 👁 1 views

## Abstract A method to compute distributed dipole–quadrupole polarizabilities is suggested. The method is based on numerical differentiation of distributed quadrupole moments, using finite field perturbation calculations. It is tested using two different multicenter multipole expansions, and compa