Published high-resolution rotation-vibration transitions of \spec{h212c16o}, the principal isotopologue methanal, are analyzed using MARVEL (Measured Active Rotation-Vibration Energy Levels) procedure. The literature results augmented by new, high-accuracy measurements pure rotational within ground, $\nu_3$, $\nu_4$, and $\nu_6$ vibrational states. Of \nbNonRedTr\ non-redundant processed, which...

it seems that the general applicability of the quantum theory of atoms in molecules (qtaim) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. fordemonstrating the generality of bonding schemes in qta im, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...

Femtosecond time-resolved velocity map imaging experiments are reported on several vibronic levels of the second absorption band (B-band) of CH3I, including vibrational excitation in the ν2 and ν3 modes of the bound R1(E) Rydberg state. Specific predissociation lifetimes have been determined for the 20 and 3 1 0 vibronic levels from measurements of time-resolved I*( P1/2) and CH3 fragment image...

We report calculations of the vibrational spectrum of HD2 in its first-excited electronic state by using a coordinate-transformation technique. The implications of the geometric phase (GP) effect in the spectrum have been investigated. The results show that the lowest 45 vibrational levels calculated using the traditional Longuet-Higgins phase (φ/2, where φ is the pseudorotation angle) are in g...

A kinetic model is presented that explains the more than thirty-fold enrichment of atomic nitrogen component with 15 N isotope in post-discharge zone. Isotopic due to activation nature exchange reaction atoms vibrationally excited molecules, upper vibrational levels which are enriched molecules containing a heavier during non-equilibrium vibrational-vibrational exchange. The dependences concent...

We have characterized the vibrational predissociation (VP) of the Ne(2)Br(2) van der Waals complex using time- and frequency-resolved pump-probe spectroscopy. After exciting Br(2) within the complex to a vibrational level 16<or=nu(')<or=23 in the B state, we follow the flow of halogen vibrational energy to the van der Waals modes in real time by recording the time-dependent behavior of Ne(2)Br(...

In the present work, we reported a combined experimental and theoretical study on molecular structure and vibrational analysis of N-phenylethanolamine (NPEA). FT-IR and FT-Raman spectra of the title compound in the solid phase are recorded in the region 4000–400 cm and 3500–100 cm, respectively. The structural and spectroscopic data of the molecule in the ground state is calculated using densit...

Accurate, experimental rotational-vibrational energy levels determined via the MARVEL (Measured Active Rotational-Vibrational Energy Levels) algorithm and published recently for the symmetric-top (14)NH3 molecule in J. Quant. Spectrosc. Radiat. Transfer, 2015, 116, 117-130 are analyzed to unravel the promoting and inhibiting effects of vibrations and rotations on the tunneling splittings of the...

the interaction of dopamine and cysteine for formation of 5-s-cysteinyldopamine are investigated at thehartree-fock level theory. the structural and vibrational properties of 5-s-cysteinyldopamine are studiedat level of hf/6-31g*.interaction energy ( ae) is calculated -771.6923 kcal/mol rotational energy andthermodynamic parameters around two bond have been determined using hf/3-21g. changes of...