The 2ν₅ Overtone Band of Cyanoacetylene by High Resolution FTIR Spectroscopy

Abstract

The 2v

The Millimeter- and Submillimeter-Wave Spectrum of HC3N in the Ground and Vibrationally Excited States

“…The highest states examined in the present investigation are the (1, 0, 0, 2) state and the (0, 2, 0, 0) 0e substate that form a Fermi resonance system, as already pointed out by Yamada and co-workers (16). They found the (0, 2, 0, 0) 0e substate to cross with the (1, 0, 0, 2) 0e and the (1, 0, 0, 2) 2e substates between J ϭ 70 and 71 and J ϭ 28 and 29, respectively.…”

“…The transitions of the (0, 2, 0, 0) 0e substate had been used already in the analysis of the 2 5 band in Ref. (16).…”

Ab Initio Studies on Cyanoacetylene Oligomers: Rings and Chains versus Stacked Clusters

“…The computed harmonic vibrational frequencies and infrared intensities of the cyanoacetylene monomer are collected in Table and shall mainly serve as a reference for the cluster vibrational frequencies to be discussed later. With several of the basis sets applied, some of the MP2-computed harmonic bending frequencies are already distinctly lower than the experimental fundamentals. , This behavior is well-known and can be traced back to the lack of f functions in the atomic basis sets, the inclusion of which would make cluster calculations prohibitively expensive.…”

“…With several of the basis sets applied, some of the MP2-computed harmonic bending frequencies are already distinctly lower than the experimental fundamentals. 40,41 This behavior is well-known and can be traced back to the lack of f functions in the atomic basis sets, 42 the inclusion of which would make cluster calculations prohibitively expensive.…”

Cavity Ring Down Spectroscopy Measurements for High-Overtone Vibrational Bands of HC3N

“…22 Ariéet al 23 analyzed 22 ro-vibrational bands including ν 5 , ν 6 , and the associated hot bands. Later on, Yamada et al 24 recorded the 2ν 5 (or 5 0 2 ; this notation, preferentially used throughout the paper, indicates the mode number together with respective initial and final vibrational quantum numbers) overtone band and several hot bands in the 450−730 cm −1 range, whereas Winther et al 25 reinvestigated the ν 1 band system around 3327 cm −1 , carefully analyzing 12 hot bands. All above listed IR spectroscopic studies have been accomplished with the classical absorption technique, at room temperature.…”