Ab initio calculations employing the coupled cluster method CCSD(T), in conjunction with a small-core pseudopotential for the cadmium atom, have been employed to construct a near-equilibrium potential energy function (PEF) and an electric dipole moment function (EDMF) for CdH(2). The significance of the spin-orbit interaction was checked and found to be of minor importance. Making use of two pieces of experimental information for the most abundant isotopomer (114)CdH(2), we obtained a refined PEF, which, within variational calculations of rovibrational states and wave functions, reproduces all available experimental data (S. Yu, A.Shayesteh, and P. F. Bernath, J. Chem. Phys. 2005, 122, 194301) very well. In addition, numerous predictions are made. In particular, the nu(2) band origins for (114)CdH(2) and (114)CdD(2) are predicted at 605.9 and 436.9 cm(-1), respectively, and the state perturbing the e parity levels of the (0,0(0),1) state of (114)CdH(2) at J = 12-17 is identified as the (0,3(3),0) state. Assignments for further perturbations found in the emission spectra are given as well.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jp9029198 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Extended Time-Dependent Density Functional Theory for Multibody Densities.
Phys Rev Lett
December 2024
Key Laboratory for Laser Plasmas and School of Physics and Astronomy, and Collaborative Innovation Center of IFSA, Shanghai Jiao Tong University, Shanghai 200240, China.
Time-dependent density functional theory (TDDFT) is widely used for understanding and predicting properties and behaviors of matter. As one of the fundamental theorems in TDDFT, Van Leeuwen theorem [Phys. Rev.
View Article and Find Full Text PDFEvaporating Primordial Black Holes, the String Axiverse, and Hot Dark Radiation.
Phys Rev Lett
December 2024
Univ Coimbra, Faculdade de Ciências e Tecnologia da Universidade de Coimbra and CFisUC, Rua Larga, 3004-516 Coimbra, Portugal.
The search for primordial black holes (PBHs) with masses M≪M_{⊙} is motivated by natural early-Universe production mechanisms and that PBHs can be dark matter. For M≲10^{14} kg, the PBH density is constrained by null searches for their expected Hawking emission (HE), the characteristics of which are, however, sensitive to new states beyond the standard model. If there exists a large number of spin-0 particles in nature, PBHs can, through HE, develop and maintain non-negligible spins, modifying the visible HE.
View Article and Find Full Text PDFDressed Majorana Fermion in a Hybrid Nanowire.
Phys Rev Lett
December 2024
Beijing Computational Science Research Center, Beijing 100193, China.
In hybrid systems where nanowires are proximity-coupled with superconductors, the low-energy theory fails to determine the topological phase with Majorana fermion (MF) when the magnetic field or proximity coupling is much stronger. To overcome this limitation, we propose a holistic approach that defines MF by considering both the motion of electrons in the nanowire and the quasiparticle excitations in the superconductor. This approach transcends the constraints of low-energy theory and offers broad applicability.
View Article and Find Full Text PDFMachine-Learning Modeling of Elemental Ferroelectric Bismuth Monolayer.
Phys Rev Lett
December 2024
Xi'an Jiaotong University, School of Microelectronics & State Key Laboratory for Mechanical Behavior of Materials, Xi'an 710049, China.
The bismuth monolayer has recently been experimentally identified as a novel platform for the investigation of two-dimensional single-element ferroelectric system. Here, we model the potential energy surface of a bismuth monolayer by employing a message-passing neural network and achieve an error smaller than 1.2 meV per atom.
View Article and Find Full Text PDFCooling of Semiconductor Devices via Quantum Tunneling.
Phys Rev Lett
December 2024
Massachusetts Institute of Technology, Research Laboratory of Electronics, Cambridge, Massachusetts 02139, USA.
Classical transport of electrons and holes in nanoscale devices leads to heating that severely limits performance, reliability, and efficiency. In contrast, recent theory suggests that interband quantum tunneling and subsequent thermalization of carriers with the lattice results in local cooling of devices. However, internal cooling in nanoscale devices is largely unexplored.
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!