Electronic properties of formaldehyde in water: a theoretical study

A. Amadei^a, M. D'Abramo^b, C. Zazza^c, M. Aschi^d

a. Dipartimento di Scienze e Tecnologie Chimiche Universita' di Roma `Tor Vergata' via della Ricerca Scientifica 1, Roma 00133, Italy
b. Dipartimento di Chimica, Universita' di Roma `La Sapienza' P.le Aldo Moro 5, Roma 00185, Italy
c. CASPUR Via dei Tizii, 6b, Roma 00185, Italy
d. Dipartimento di Chimica, Ingegneria Chimica e Materiali Universita' degli studi via Vetoio, L'Aquila 67010, Italy

Received 25 July 2003; revised 24 September 2003

FULL TEXT

Abstract:

In this Letter, we use the recently introduced perturbed matrix method (PMM) to study in detail the electronic properties of formaldehyde in water, as obtained by applying this method to Molecular Dynamics simulation data. Results show that PMM provides an accurate description at relatively low computational costs.