نتایج جستجو برای: vibrational energy level
تعداد نتایج: 1695285 فیلتر نتایج به سال:
in this study, the geometries of the [sininhn]q and [sicunhn]q clusters, (n = 4,5,6 and q = 0,+1,-1) complexes have been optimized to form complexes with four, five and six planar and nonplanarsubstituents, with negative, neutral or positive atomic charge, using density functionaltheory (dft) at b3lyp/6-311+g (3df, p) computational level and then their thermodynamicstability were investigated b...
Vibrational energy transfer of the amide I mode of N-methylacetamide (NMA) is studied theoretically using the vibrational configuration interaction method. A quartic force field of NMA is constructed at the B3LYP/6-31G+(d) level of theory and its accuracy is checked by comparing the resulting anharmonic frequencies with available theoretical and experimental values. Quantum dynamics calculation...
A variational approach for reliably calculating vibrational linear and nonlinear optical properties of molecules with large electrical and/or mechanical anharmonicity is introduced. This approach utilizes a self-consistent solution of the vibrational Schrodinger equation for the complete field-dependent potential-energy surface and, then, adds higher-level vibrational correlation corrections as...
In this study, the geometries of the [SiNinHn]q and [SiCunHn]q clusters, (n = 4,5,6 and q = 0,+1,-1) complexes have been optimized to form complexes with four, five and six planar and nonplanarsubstituents, with negative, neutral or positive atomic charge, using Density FunctionalTheory (DFT) at B3LYP/6-311+G (3df, p) computational level and then their thermodynamicstability were investigated b...
A new model for chemical reactions, the Quantum-Kinetic (Q-K) model of Bird, has recently been introduced that does not depend on macroscopic rate equations or values of local flow field data. Subsequently, the Q-K model has been extended to include reactions involving charged species and electronic energy level transitions. Although this is a phenomenological model, it has been shown to accura...
Employing extensive quantum-chemical calculations at the DFT/B3LYP and MP2 level, quartic force fields of isolated N-methylacetamide are constructed. Taking into account 24 vibrational degrees of freedom, the model is employed to perform numerically exact vibrational configuration interaction calculations of the vibrational energy relaxation of the amide I mode. It is found that the energy tran...
The optimized molecular structures, vibrational frequencies and corresponding vibrational assignments of the two planar O-cis and O-trans rotomers of 2,4-, 2,5and 2,6-difluorobenzaldehyde have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with the 6-311++G(d,p) basis set level. The calculations were adapted to the CS symmetries of all the molecu...
The present theoretical study is concerned with the vibrational trapping or bond hardening, which is a well-known phenomenon predicted by a dressed state representation of small molecules like and in an intense laser field. This phenomenon is associated with a condition where the energy of the light induced, vibrational level coincides with one of the vibrational levels on the field-free potent...
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