Using picosecond time-resolved photoelectron imaging we have studied the intramolecular vibrational energy redistribution (IVR) dynamics that occur following the excitation of the 35 level which lies 2068 cm above the S1 origin in p-difluorobenzene. Our technique, which has superior time resolution to that of earlier studies but retains sufficient energy resolution to identify the behavior of i...

Using picosecond time-resolved photoelectron imaging we have studied the intramolecular vibrational energy redistribution (IVR) dynamics that occur following the excitation of the 35 level which lies 2068 cm above the S1 origin in p-difluorobenzene. Our technique, which has superior time resolution to that of earlier studies but retains sufficient energy resolution to identify the behavior of i...

Bioactive molecules are playing essential role in the field of drug discovery and various pharmaceutical applications. Vibrational spectral investigations of the anti-Candida agent ({[(1E)-3-(1H-imidazol-1-yl)-1-phenylpropylidene]amino}oxy)(4-methylphenyl)methanone ((1E)-IPMM) have been recorded and analyzed to understand its structural geometry, interand intra-molecular interactions. The equil...

A new, accurate, global, mass-independent, first-principles potential energy surface (PES) is presented for the ground electronic state of the water molecule. The PES is based on 2200 energy points computed at the all-electron aug-cc-pCV6Z IC-MRCI(8,2) level of electronic structure theory and includes the relativistic one-electron massvelocity and Darwin corrections. For H2 O, the PES has a dis...

The report presents results of development of an accurate, physics-based model of vibrational androtational energy transfer in three-dimensional collisions of rotating diatomic molecules, applicable over awide range of collision energies and vibrational / rotational quantum numbers, and results of detailedkinetic modeling studies of state-to-state molecular energy transfer processes...

We have demonstrated the use of ab initio molecular dynamics (AIMD) trajectories to compute the vibrational energy levels of molecular systems in the context of the semiclassical initial value representation (SC-IVR). A relatively low level of electronic structure theory (HF/3-21G) was used in this proof-of-principle study. Formaldehyde was used as a test case for the determination of accurate ...

Ultrafast two dimensional infrared (2D IR) spectroscopy has been applied to probe the intermolecular vibrational energy exchange between two model molecules, benzonitrile and acetonitrile-(d3). The vibrational energy exchange between these two molecules is manifested through the growth of cross peaks in their 2D IR spectra. In experiments, their nitrile groups (CN) are not involved in the energ...

The dissociation dynamics of p-difluorobenzene–Ar and p-difluorobenzene–Ar have been investigated from the 5 level in S1 and the 292 level in D0 , respectively. The technique of velocity map imaging has been used to determine the translational energy release distributions. In the case of 5 p-difluorobenzene–Ar, dispersed fluorescence spectra provide the distribution of vibrational energy in the...

The best technically feasible values for the triplet-singlet energy gap and the enthalpies of formation of the HCCl and CCl2 radicals have been determined through the focal-point approach. The electronic structure computations were based on high-level coupled cluster (CC) methods, up to quadruple excitations (CCSDTQ), and large-size correlation-consistent basis sets, ranging from aug-cc-pVDZ to...