Luigi Crisci

Single-Water Microsolvation Promotes Proton Sharing in a Neutral Formic Acid–Ammonia Complex

Abstract Can single-water microsolvation promote proton sharing in a neutral acid–base complex? We address this question for formic acid–ammonia by isolating its monohydrated complex with broadband rotational spectroscopy and interpreting the resolved 14N hyperfine structure with...

A Continuous Transferable Core–Valence Geometry Correction

Abstract Core–valence (CV) correlation causes systematic milliangstrom-scale bond contractions in main-group molecules. We develop an analytic radial model for the structural all-electron–frozen-core (AE–FC) correction otherwise obtained from explicit second-order Møller–Plesset...

Integrating Local and Normal Modes for Multilevel Vibrational Spectroscopy

Abstract We present a multilevel strategy for harmonic vibrational spectroscopy in which a lower cost calculation supplies the complete coupled force field and higher level energy calculations refine selected curvatures. Symmetry-oriented non-redundant internal coordinates retain...