For an arbitrary nonstationary wave function of a nonrelativistic closed many-body system consisting of arbitrary interacting particles, the general expressions for the time-dependent one-particle probability and flux densities in the center-of-mass frame without applying Born-Oppenheimer approximation are obtained. Even the wave function for the translation is additionally introduced; it disappears in the center-of-mass frame automatically. It is shown that for the rotational ground state the time-dependent probability and flux densities of an arbitrary particle in the center-of-mass frame are isotropic. It means that the angular dependence is absent but these densities depend on radius and time. More importantly, it is shown that the angular components of the time-dependent flux density vanish. With these statements, one can calculate the radial component of the radius- and time-dependent electronic flux density within the Born-Oppenheimer approximation via the continuity equation. Application of this theory to the pulsating or exploding "quantum bubble" of the vibrating or dissociating Na molecule in the rotational ground state, respectively, is found elsewhere in this issue.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpca.7b11754 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Nucleon Electric Polarizabilities and Nucleon-Pion Scattering at the Physical Pion Mass.
Phys Rev Lett
October 2024
School of Physics, Peking University, Beijing 100871, China.
We present a lattice QCD calculation of the nucleon electric polarizabilities at the physical pion mass. Our findings reveal the substantial contributions of the Nπ states to these polarizabilities. Without considering these contributions, the lattice results fall significantly below the experimental values, consistent with previous lattice studies.
View Article and Find Full Text PDFEthoWatcher OS: improving the reproducibility and quality of categorical and morphologic/kinematic data from behavioral recordings in laboratory animals.
Med Biol Eng Comput
October 2024
Laboratory of Computational Neuroscience, Institute of Biomedical Engineering, IEB-UFSC, EEL-CTC, Federal University of Santa Catarina, Florianópolis, SC, 88040-900, Brazil.
Behavioral recordings annotated by human observers (HOs) from video recordings are a fundamental component of preclinical animal behavioral models of neurobiological diseases. These models are often criticized for their vulnerability to reproducibility issues. Here, we present the EthoWatcher-Open Source (EW-OS), with tools and procedures for the use of blind-to-condition categorical transcriptions that are simultaneous with tracking, for the assessment of HOs intra- and interobserver reliability during training and data collection, for producing video clips of samples of behavioral categories that are useful for observer training.
View Article and Find Full Text PDFReframing Whole-Body Angular Momentum: Exploring the Impact of Low-Pass Filtered Dynamic Local Reference Frames During Straight-Line and Turning Gaits.
IEEE Trans Neural Syst Rehabil Eng
September 2024
Accurately estimating whole-body angular momentum (WBAM) during daily activities may benefit from choosing a locally-defined reference frame aligned with anatomical axes, particularly during activities involving body turns. Local reference frames, potentially defined by pelvis heading angles, horizontal center of mass velocity (vCoM), or average angular velocity ( Aω ), can be utilized. To minimize the impact of inherent mediolateral oscillations of these frames, such as those caused by pelvis or vCoM rotation in the transverse plane, a low-pass filter is recommended.
View Article and Find Full Text PDFEMOKINE: A software package and computational framework for scaling up the creation of highly controlled emotional full-body movement datasets.
Behav Res Methods
October 2024
Computer Science Department, Goethe University, Frankfurt/M, Germany.
EMOKINE is a software package and dataset creation suite for emotional full-body movement research in experimental psychology, affective neuroscience, and computer vision. A computational framework, comprehensive instructions, a pilot dataset, observer ratings, and kinematic feature extraction code are provided to facilitate future dataset creations at scale. In addition, the EMOKINE framework outlines how complex sequences of movements may advance emotion research.
View Article and Find Full Text PDFEffect of Relative Mass on Ion Velocity Cross-Correlations in Ionic Liquids and Molten Salts: Different Perspectives in Different Reference Frames.
J Phys Chem B
May 2024
Research Institute for Chemical Process Technology, National Institute of Advanced Industrial Science and Technology (AIST), 4-2-1 Nigatake, Miyagino-ku, Sendai, Miyagi 983-8551, Japan.
In electrolytes, the self- and interdiffusion coefficients, transport numbers, and electrical conductivity can be used to determine velocity cross-correlation coefficients (VCC) that are also accessible through molecular dynamics simulations. In an ionic liquid or molten salt, there are only three, corresponding to correlations between the velocities of distinct ion pairs (cation-anion, cation-cation, and anion-anion) averaged over both the ensemble and time, calculable from experimental ion self-diffusion coefficients and the electrolyte conductivity. Most usually, the mass-fixed frame of reference (with velocities relative to that of the center of mass of the system) is used to discuss the VCC and the distinct diffusion coefficients (DDC) derived from them.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!