Extension of the perturbed matrix method: application to a water molecule
Spezia R, Aschi M, Di Nola A, Amadei A
CHEMICAL PHYSICS LETTERS
365 (5-6): 450-456 NOV 13 2002

FULL TEXT

Abstract:

In this Letter we extend the perturbed matrix method by explicitly including the nuclear degrees of freedom and showing how to treat a non-homogeneous electric field. In a previous Letter we showed that this method provides reliable perturbed energies. In the present Letter we evaluate a more sophisticated property such as molecular polarizability for a water molecule.

KeyWords Plus:

FINITE-FIELD METHOD, HYPERPOLARIZABILITIES, POLARIZABILITIES

Addresses:

Amadei A, Univ Roma Tor Vergata, Dept Chem Sci & Technol, Via Ric Sci 1, I-00133 Rome, Italy
Univ Roma Tor Vergata, Dept Chem Sci & Technol, I-00133 Rome, Italy
Univ Roma La Sapienza, Dept Chem, I-00185 Rome, Italy
Univ Aquila, Dept Chem Chem Engn & Mat, I-67010 Coppito, Italy