Ground and excited electronic state thermodynamics of aqueous carbon monoxide: A theoretical study

Maira D'Alessandro, Fabrizio Marinelli, and Marco D'Abramo
Dipartimento di Scienze e Tecnologie Chimiche, Universita` di Roma "Tor Vergata", via della Ricerca Scientifica 1, 00133 Roma, Italy and Dipartimento di Chimica, Universita` di Roma "La Sapienza", P.le Aldo Moro 5, 00185 Roma, Italy

Massimiliano Aschi
Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita` degli studi dell'Aquila, via Vetoio, 67010 L'Aquila, Italy

Alfredo Di Nola
Dipartimento di Chimica, Universita` di Roma "La Sapienza", P.le Aldo Moro 5, 00185 Roma, Italy

Andrea Amadei*
Dipartimento di Scienze e Tecnologie Chimiche, Universita` di Roma "Tor Vergata", via della Ricerca Scientifica 1, 00133 Roma, Italy

(Received: 16 November 2004; accepted: 20 January 2005; published online: 30 March 2005)

FULL TEXT

Abstract

By using the quasi Gaussian entropy theory in combination with molecular dynamics simulations and the perturbed matrix method, we investigate the ground and excited state thermodynamics of aqueous carbon monoxide. Results show that the model used is rather accurate and provides a great detail in the description of the excitation thermodynamics. (c)2005 American Institute of Physics