Vibrational Fingerprints of Low-Lying PtnP2n (n = 1–5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces

Abstract
Vibrational fingerprints of small PtnP2n (n = 1–5) clusters were computed from their low-lying structures located from a global exploration of their DFT potential energy surfaces with the GSAM code. Five DFT methods were assessed from the CCSD(T) wavenumbers of PtP2 species and CCSD relative energies of Pt2P4 structures. The eight first PtnP2n isomers found are reported. The vibrational computations reveal (i) the absence of clear signatures made by overtone or combination bands due to very weak mechanical and electrical anharmonicities and (ii) some significant and recurrent vibrational fingerprints in correlation with the different PP bonding situations in the PtnP2n structures.

Citation
Vibrational Fingerprints of Low-Lying PtnP2n (n = 1–5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces 2015, 119 (48):11711 The Journal of Physical Chemistry A

Publisher
American Chemical Society (ACS)

Journal
The Journal of Physical Chemistry A

DOI
10.1021/acs.jpca.5b08495

PubMed ID
26566005

Additional Links
http://pubs.acs.org/doi/10.1021/acs.jpca.5b08495

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