What seems to be the degree of freedom for the linear molecule? Ans. Three translational and two rotational degrees of freedom are available to linear molecules. For every N linear...Read full Does a substantial degree of freedom exist? Ans. All molecules are strongly attracted to one another...
The sampling efficiency and possible distortive effects on the configurational distribution of the solute degrees of freedom due to adiabatic decoupling and temperature or force scaling are also analysed for a simpler model, a dichloroethane molecule in water. It appears that an up-scaling of the ...
In the chemical-hardness representation of the EP approach, in the spirit of DFT, the ground-state electron density determines the equilibrium state of the molecule. Its displacements create conditions for (“precede”) the movements of the nuclei in the spirit of the Hellmann–Feynman theorem. ...
Machine-learned force fields combine the accuracy of ab initio methods with the efficiency of conventional force fields. However, current machine-learned force fields typically ignore electronic degrees of freedom, such as the total charge or spin state, and assume chemical locality, which is problema...
Lagrangians for classically damped linear multi-degrees-of-freedom dynamical systems are obtained using simple and elementary methods. Such dynamical systems are very widely used to model and analyze small amplitude vibrations in numerous naturally occurring and engineered systems. An invariant of the mot...
While this calculation typically requires the degrees of freedom (DOF) of individual atoms, those in a molecule subject to geometric constraints is undefined in general. Conventionally, the approximation of subtracting from the atom DOF by 1/2 per one distance constraint has been used, but this ...
We study the thermopower of organic molecule including the vibrational modes.We solve the model analytically and give an expressions for the Seebeck coefficient.The behavior of these quantities is studied as function of model parameters.We received a dependence of the Seebeck coefficient of vibration ...
The influence of internal degrees of freedom on the unimolecular decay of the molecule�cluster compound Au[sub 8][sup +]CH[sub 3]OHTime-resolved photodissociation measurements of the sequential reaction Au[sup =, sub 8]CH[sub 3]OH→Au[sup +, sub 8] → Au[sup +, sub 7] ...
Eucken factor and the role of internal degrees of freedom in polyatomic hydrocarbon molecule transfer effectsThe dependence of the Eucken factor and the Prandtl criterion on the number of degrees of freedom and thermal capacity is investigated for complex molecules on the basis of systematic ...
We study the entanglement dynamics for two electronic states coupled by a laser pulse (a 2×Nv case), taking as an example a coupling between the a3Σu+(6s,6s) and 1g(6s,6p3/2) states of the Cs2 molecule. The reduced linear entropy expression obtained for the 3×Nv case is used ...