Degrees of freedom simply says about the movement of an atom/molecule in 3-D space. It is an important physical quantity that depicts the structure and position of a molecule. It is also used to calculate specific heats in Thermodynamics.
The notion of a chemical potential can also be extended to transformations in an internal degree of freedom of molecules such as orientation of a polar molecule with respect to an external field or deformation of a macromolecule due to flow and similar phenomena....
degree of freedom n 1. (General Physics) physics one of the minimum number of parameters necessary to describe a state or property of a system 2. (General Physics) one of the independent components of motion (translation, vibration, and rotation) of an atom or molecule 3. (Chemistry) che...
The notion of a chemical potential can also be extended to transformations in an internal degree of freedom of molecules such as orientation of a polar molecule with respect to an external field or deformation of a macromolecule due to flow and similar phenomena. 展开 ...
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. ...
3) free molecule 自由分子4) degree of factor freedom 因子自由度5) free molecular flow 自由分子流 1. Firstly, in order to examine the rarefied gas dynamic properties of missile without jet flow interaction, based on the theory of free molecular flow, a computational model is established ...
An analysis is made of the process of transferring the kinetic energy of highly excited vibrational terms of a molecule to an electronic state of one of its constituent atoms. This is done by utilizing a wave equation for the effective wave functions of the atom, corresponding to mixed states...
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,
Electronic and magnetic properties of molecule-metal interfaces: transition metal phthalocyanines adsorbed on Ag(100) We present a systematic investigation of molecule-metal interactions fortransition-metal phthalocyanines (TMPc, with TM = Fe, Co, Ni, Cu) adsorbed onAg(100... A Mugarza,R Robles,...
Transfer of electron excitation energy to vibrational degrees of freedom in complex molecules. Part IEnergy transfer is discussed for paraffin molecules excited by electrons of energy about 100 ev; the nonadiabatic transient wave function for the positive ion of a long molecule is derived and is ...