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Article

Ab Initio Calculation of the Low-Lying Vibrational States of C₂H₂(Ã) in Full Dimensionality

Jaime Rheinecker and Joel M. Bowman*

Cherry L. Emerson Center of Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322

J. Phys. Chem. A, 2006, 110 (16), pp 5464–5467

DOI: 10.1021/jp0561930

Publication Date (Web): January 31, 2006

Corresponding author. E-mail address: jmbowma@emory.edu.

Abstract

We report full-dimensional calculations of vibrational energies of trans-C₂H₂(Ã) using the code MULTIMODE and with a full-dimensional potential energy surface obtained by fitting singles and doubles coupled-cluster equations-of-motion (EOM-CCSD) energies using a [3s 2p 1d] atomic natural orbital basis. The EOM-CCSD calculations were done with the code “ACES II”. We compare the properties of the potential surface to previous calculations at the trans minimum and also compare the vibrational energies to experimental ones.

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