Quantum and classical IR spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using ab initio potential energy and dipole moment surfaces (original) (raw)

Abstract

Full-dimensional (24 modes) quantum calculation of the IR spectrum of (DCOOD)2, and comparison with classical MD one.

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  58. Full-dimensional (24 modes) quantum calculation of the IR spec- trum of (DCOOD) 2 , and comparison with classical MD one.