The Vibrational State v5=1 of HCOOD

Vibrational states of deuterated trans- and cis-formic acid: DCOOH, HCOOD, and DCOOD

“…The available experimental Assignment data for overtone or combination bands is very limited in the gas phase 58,[65][66][67] , see Table V, but more significant in rare-gas matrices thanks to Marushkevich et al, 12 see Table S5 in the Supplementary Material. From gas-phase measurements, the rotational structure of the ν 3 , ν 4 , ν 5 , ν 6 , ν 7 , and ν 9 fundamentals have been studied 57,[65][66][67][68][69][70][71] as well as in the 2ν 9 overtone band. 65 Theoretical results compared to gas phase experimental and B3LYP/aug-cc-pVTZ VPT2 anharmonic computations are gathered in Table III for the fundamental transition frequencies.…”

FTIR Spectrum of the ν3 Band of HCOOD

“…Quoted uncertainties are standard deviations in units of the last digit. a The figures in the first column are the powers n, q, r of the operators in the expressions [3]. b In the last column the parameters for the ν 7 and ν 9 vibrational states are listed for comparison.…”

“…The symmetries of the interacting vibrational states put restrictions on the possible values of the r and q in the expression [3]. Off-diagonal blocks which connect vibrational states of different symmetries contain terms h + n,q,r with odd q + r and h − n,q,r with even q + r .…”

“…The spectra were measured at the University of Wuppertal and kindly provided by Professor H. Burger. The analysis of the ν 5 band has been published seperately (3). An additional study of the ν 5 spectrum was carried in order to identify rovibrational transitions in the 7 1 → 5 1 7 1 and 9 1 → 5 1 9 1 hot bands and to obtain more precise information about the 5 1 7 1 and 5 1 9 1 vibrational states that perturb the 3 1 state.…”

“…Quoted uncertainties are standard deviations in units of the last digit.a The figures in the first column are the powers n, q, r of the operators in the expressions[3].b From Ref (3)…”