Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 136, Issue 8, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3684231
Keywords
ab initio calculations; coupled cluster calculations; hydrogen bonds; isomerisation; isotope effects; molecular force constants; rotational states; vibrational states
Funding
- Department of Energy, Office of Basic Energy Sciences, Chemistry Division [DE-FG02-97-ER14748]
- Office of Science of the U. S. Department of Energy [DE-AC02-05CH11231]
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Explicitly correlated ab initio methods have been used to compute full quartic force fields for the three chain minima for HOOOOH, which are found to lie within 1 kcal mol(-1). The CCSD(T)-F12 method with the cc-pVTZ-F12 basis set was used to compute equilibrium structures, anharmonic vibrational frequencies, and rotational constants for HOOH, HOOOH, and three chain isomers of HOOOOH, with the two former force fields being used as benchmarks for the latter three. The full quartic force fields were computed in such a way as to yield fundamental frequencies for all isotopologues at once. The present research confirms the recent experimental identification of HOOOH and provides reliable force fields in support of future experimental work on the enigmatic bonding paradigms involved in the HOOOOH chain. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3684231]
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