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

Abstract

It has come to our attention that there was an error in the computer program as presented in this article. The Böttcher notation of the quadrupole moments was used in one place and the Buckingham notation of the quadrupole moments was used in the rest of the computer program. The Buckingham notation should have been used in the entire program. This change will affect Tables 1 through 4. They are presented in their correct form below. , In addition, the numbers in the text on page 6 were incorrectly displayed. Instead of: The response of the molecule to a dipole placed along the y-axis will be well described as a field induced dipole (as an example along the y-axis error using only dipole polarizability is 0.061, compared to 0.063 when the dipole-quadrupole term is included, using LoProp and the VQZP basis set. This can be compared with 0.042 versus 0.026 when the direction of the perturbing dipole is perpendicular to the molecular plane.), and hence it is not important to include the dipole moments induced by the field gradient or the induced quadrupole moment. the text should have read: The response of the molecule to a dipole placed along the y-axis will be well described as a field induced dipole (as an example along the y-axis error using only dipole polarizability is 0.058, compared to 0.065 when the dipole-quadrupole term is included, using LoProp and the VQZP basis set. This can be compared with 0.041 versus 0.021 when the direction of the perturbing dipole is perpendicular to the molecular plane.), and hence it is not important to include the dipole moments induced by the field gradient or the induced quadrupole moment. We would like to extend our apologies for any confusion this error may have caused.