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Advances in Quantum Chemistry by Per-Olov Lowdin, Vincenzo Barone, Alessandro Lami, Erkki J. Brandas, Michael C. Zerner, John R. Sabin

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Density functional computations and mass spectrometric measurements. Can this coupling enlarge the knowledge of gas-phase chemistry?

T. Marino; N. Russo; E. Sicilia; M. Toscano    Dipartimento di Chimica, Universita’ della Calabria, I-87030 Arcavacata di Rende (CS), Italy

T. Mineva    Institute of Catalysis, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria

Abstract

A series of gas-phase properties of the systems has been investigated by using different exchange-correlation potentials and basis sets of increasing size in the framework of Density Functional theory with the aim to determine a strategy able to give reliable results with reasonable computational efforts.

1 Introduction

The last decade has known an extraordinary and unexpected increase ...

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