• Corpus ID: 103653103

Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules

  title={Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules},
  author={Gerhard Herzberg},
Excellent Ultracold Molecular Candidates From Group VA Hydrides: Whether Do Nearby Electronic States Interfere?
It is found that NH and PH are suitable for the production of ultracold molecules, and the feasibility and advantage of two laser cooling schemes are demonstrated, which involve different spin-orbit states.
A Theoretical Study on Laser Cooling Feasibility of Group IVA Hydrides XH (X = Si, Ge, Sn, and Pb): The Role of Electronic State Crossing
It is found that the locations of crossing point between the B2Σ− and A2Δ states have the tendency of moving downwards from CH to SnH relative to the bottom of the corresponding A1Δ potential, which precludes the laser cooling of GeH, SnH, and PbH.
ExoMol line lists XXV: a hot line list for silicon sulphide, SiS
SiS has long been observed in the circumstellar medium of the carbon-rich star IRC+10216 CW Leo. Comprehensive and accurate rotation-vibrational line lists and partition functions are computed for 12
Dissociation of homonuclear diatomic halogens via multireference coupled cluster calculations
We have computed the potential energy surfaces (PESs) of F2, Cl2, Br2, and I2 using the size-extensive state specific multireference coupled cluster (SS-MRCC) method. The MR character of the system
Density functional theory study of small X-doped Mgn (X = Fe, Co, Ni, n = 1–9) bimetallic clusters: equilibrium structures, stabilities, electronic and magnetic properties
The geometries, stabilities, and electronic and magnetic properties of MgnX (X = Fe, Co, Ni, n = 1–9) clusters were investigated systematically within the framework of the gradient-corrected density
Improved accuracy benchmarks of small molecules using correlation consistent basis sets
Improved accuracy benchmark atomization energies, equilibrium structures, and harmonic frequencies were obtained from the composite Feller–Peterson–Dixon procedure applied at the highest possible
Electronic structure of CO—An exercise in modern chemical bonding theory
This paper discusses recent progress that has been made in the understanding of the electronic structure and bonding situation of carbon monoxide which was analyzed using modern quantum chemical
Multireference configuration interaction and coupled-cluster calculations on the X3Σ−, a1Δ, and b1Σ+ states of the NF molecule
The X3Σ−, a1Δ, and b1Σ+ states of the NF molecule were examined by a variety of ab initio methods, including the newly developed multireference Brillouin-Wigner coupled-cluster technique. Using
Properties of the phosphorus oxide radical, PO, its cation and anion in their ground electronic states: comparison of theoretical and experimental data
Experimental and theoretical data for the phosphorus oxide radical (PO), its cation (PO+) and anion (PO−) in their electronic ground states are reviewed. The internuclear distances, fundamental