Kinematic anharmonicity of internal rotation of molecules

The methods of analysis the strongly coupled vibrations are proposed for a number of molecules of aromatic and heterocyclic carbonyl (and some others) compounds. The qualitative principles are formulated for molecular systems with a significant kinematic anharmonicity

On large amplitude motions of simplest amides in the ground and excited electronic states

For the formamide, acetamide, N-methylformamide and N-methylacetamide molecules in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states equilibrium geometry parameters, harmonic vibrational frequencies, barriers to conformational transitions and conformer energy differences were estimated by means of MP2, CCSD(T), CASSCF, CASPT2 and MRCI ab initio methods. One-, two- and three-dimensional potential energy surface (PES) sections corresponding to different large amplitude motions (LAM) were calculated by means of MP2/aug-cc-pVTZ (S0) and CASPT2/cc-pVTZ (S1,T1). For these molecules, in each excited electronic state six minima were found on 2D PES sections. Using PES sections, different anharmonic vibrational problems were solved and the frequencies of large amplitude vibrations were determined

On large amplitude motions of simplest amides in the ground and excited electronic states

For the formamide, acetamide, N-methylformamide and N-methylacetamide molecules in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states equilibrium geometry parameters, harmonic vibrational frequencies, barriers to conformational transitions and conformer energy differences were estimated by means of MP2, CCSD(T), CASSCF, CASPT2 and MRCI ab initio methods. One-, two- and three-dimensional potential energy surface (PES) sections corresponding to different large amplitude motions (LAM) were calculated by means of MP2/aug-cc-pVTZ (S0) and CASPT2/cc-pVTZ (S1,T1). For these molecules, in each excited electronic state six minima were found on 2D PES sections. Using PES sections, different anharmonic vibrational problems were solved and the frequencies of large amplitude vibrations were determined

Kinematic anharmonicity of internal rotation of molecules

The methods of analysis the strongly coupled vibrations are proposed for a number of molecules of aromatic and heterocyclic carbonyl (and some others) compounds. The qualitative principles are formulated for molecular systems with a significant kinematic anharmonicity

Structure and conformational dynamics of molecules in the excited electronic states: theory and experiment

The structure of conformational non-rigid molecules in the excited electronic states are investigated by joint theoretical and experimental methods. The theoretical part of work consist of two stages. In first stage the ab initio quantum-chemical calculations are carried out using high level methods. In second stage the vibrational problems of the various dimensions are solved by variational method for vibrations of large amplitude. In experimental part of work the vibronic spectra are investigated: gas-phase absorption and also, fluorescence excitation spectra of jet-cooled molecules. Some examples are considered

Kinematic anharmonicity of internal rotation of molecules

The methods of analysis the strongly coupled vibrations are proposed for a number of molecules of aromatic and heterocyclic carbonyl (and some others) compounds. The qualitative principles are formulated for molecular systems with a significant kinematic anharmonicity

In-situ imaging of tungsten surface modification under ITER-like transient heat loads

Experimental research on behavior of rolled tungsten plates under intense transient heat loads generated by a powerful (a total power of up to 7 MW) long-pulse (0.1–0.3ms) electron beam with full irradiation area of 2 cm2 was carried out. Imaging of the sample by the fast CCD cameras in the NIR range and with illumination by the 532nm continuous-wave laser was applied for in-situ surface diagnostics during exposure. In these experiments tungsten plates were exposed to heat loads 0.5–1MJ/m2 with a heat flux factor (Fhf) close to and above the melting threshold of tungsten at initial room temperature. Crack formation and crack propagation under the surface layer were observed during multiple exposures. Overheated areas with excessive temperature over surrounding surface of about 500K were found on severely damaged samples more than 5ms after beam ending. The application of laser illumination enables to detect areas of intense tungsten melting near crack edges and crack intersections