Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 112, Issue 50, Pages 16158-16162Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp805752f
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- DOD
- NSF
- ACS Petroleum Research
- David-Lucile Packard Foundation
- Microsoft Corporation
- Henry-Camille Dreyfus Foundation
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Energies, geometries, and harmonic frequencies of the chemical species in the HCN <-> HNC isomerization including the transition state are computed with the parametric variational two-electron reduced density matrix (2-RDM) method. The parametric 2-RDM method parametrizes the 2-RDM with single- and double-excitation coefficients to be both size-consistent and nearly N-representable [DePrince, A. E., III; Mazziotti, D. A. Phys. Rev. A 2007, 73, 042501.]. With the inclusion of the zero-point energies of both species, the energy of HNC relative to HCN in a polarized valence triple-zeta basis set is 14.2 kcal/mol, which agrees with the experimental value of 14.8 +/- 2 kcal/mol. The present calculations provide the first assessment of the method for computing harmonic frequencies from a molecular geometry optimization. Bond lengths, angles, and harmonic frequencies are also computed for HF, CO, and H2O.
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