Scale factors for obtaining fundamental vibrational frequencies, low-frequency vibrational frequencies, zero-point vibrational energies (ZPVEs), and thermal contributions to enthalpy and entropy have been derived through a least-squares approach from harmonic frequencies determined at more than 100 levels of theory. Wave function procedures (HF, MP2, QCISD, QCISD(T), CCSD, and CCSD(T)) and a la...

Over the past decade, we have developed a spectroscopic approach to measure electric fields inside matter with high spatial (<1 Å) and field (<1 MV/cm) resolution. The approach hinges on exploiting a physical phenomenon known as the vibrational Stark effect (VSE), which ultimately provides a direct mapping between observed vibrational frequencies and electric fields. Therefore, the frequency of...

Time-average holographic interferometry has been employed to study how the vibrational modes of a singing wine glass change when it is filled with a liquid. While the liquid clearly lowers the resonance frequencies, it does not change the vibrational mode structure in a first approximation. A more detailed analysis, however, reveals that the presence of the liquid causes the simultaneous excita...

We report high-resolution anion photoelectron spectra of thiozonide (S3(-)) acquired by slow electron velocity-map imaging (SEVI). The ions were cryogenically cooled within an ion trap before photodetachment. We measure an electron affinity of 2.3630(9) eV, resolving discrepancies in previously reported photoelectron spectra that resulted from the presence of vibrational hot bands. The SEVI spe...

We propose a new chemical detection technique in which an analyte's vibrational frequencies are interrogated directly using an array of nanomechanical resonators. This "nanomechanical resonance spectroscopy" (NRS) could permit label-free chemical detection, combining the high sensitivity of nanomechanical approaches with the high selectivity of traditional spectroscopy. A computational proof of...

Electronic speckle pattern interferometry (ESPI) was used for the evaluation of mechanical properties of automobile tires. The tire on wheel disc was fixed on the holder and its vibration was generated by loudspeaker. Vibrational field of the whole tire was visualized by ESPI and recorded into PC. Natural frequencies of various vibrational modes were measured and results were compared with thos...

Vibrational Spectra of Tetraphosphorus decasulfide P4S10 The solid state i.r. and the solid an molten state Raman spectra of the cage compound P4S10 have been recorded. An assignment of the vibrational frequencies, mainly based on polarization data, is proposed. For P 4S i 0 an improved preparation method is reported. During melting the P4S10 units remain unchanged but partly lose terminal sulf...

The thermodynamic functions such as enthalpy (H), Gibbs free energy (G) and entropy (S) ofPyrazole was theoretically studied at 5 different temperatures 25, 30, 35, 40 and 45°C by usingGussian o3, software. First, the structural optimization of isolated Pyrazole was done in the gas phaseby appling the Density Functional Theory (B3LYP) level with 3-21G, 6-31G and 6-31+G(d) basissets. Moreover, v...