Spin–orbit effects on the transactinide p-block element monohydrides MH (M=element 113–118)

@article{Han2000SpinorbitEO,
  title={Spin–orbit effects on the transactinide p-block element monohydrides MH (M=element 113–118)},
  author={Young-Kyu Han and Cheolbeom Bae and Sang-Kil Son and Yoon Sup Lee},
  journal={Journal of Chemical Physics},
  year={2000},
  volume={112},
  pages={2684-2691}
}
Spin–orbit effects on the bond lengths and dissociation energies of sixth- and seventh-row p-block element monohydrides MH(M=Tl–Rn and element 113–118) are evaluated using relativistic effective core potentials at the coupled-cluster level of theory. Spin–orbit effects play a dominant role in the determination of molecular properties for the seventh-row hydrides. Spin–orbit effects on the bond lengths and dissociation energies of seventh-row hydrides are qualitatively similar to, but… 

Figures and Tables from this paper

A dramatic spin-orbit effect observed in the vibrational frequencies of the chloroiodomethane cation.
TLDR
A molecular ion is reported here a molecular ion, [CH2ClI] , for which spin–orbit interactions are crucial for the identification of the structure and vibrational frequencies of the correct ground state.
Spin–orbit density functional theory calculations for heavy metal monohydrides
Spin–orbit density functional theory method implemented in the NWCHEM program package has been employed with the shape-consistent relativistic effective core potentials to calculate spectroscopic
Spin-orbit Effects on the Structure of Haloiodomethane Cations CH2XI+(X=F, Cl, Br, and I)
The importance of including spin-orbit interactions for the correct description of structures and vibrational frequencies of haloiodomethanes is demonstrated by density functional theory calculations
Origin of the large spin-orbit effect in the vibrational frequencies of haloalkane cations.
  • Mina Lee, M. Kim
  • Chemistry, Physics
    Chemphyschem : a European journal of chemical physics and physical chemistry
  • 2006
For (CH2)nXI (n = 1,2 and X = Br,Cl) with Cs symmetry,two nearly degenerate nonbonding orbitals of iodine, nApjj) and nAp?) which belong to a’ and a’’ species,respectively,are the highest occupied
The convergence of spin–orbit configuration interaction calculations for TlH and (113)H
To test the convergence of spin–orbit effects for molecules, the ground states of TlH and (113)H are calculated by configuration interaction(CI) calculations using relativistic effective core
Scalar relativistic and spin-orbit effects in closed-shell superheavy-element monohydrides
Relativistic and electron correlation effects are investigated for the closed-shell superheavy-element monohydrides RgH, 112H + , 113H, 114H + , 117H, 118H + , 119H, and 120H + . Periodic trends are
Diatomic molecules between very heavy elements of group 13 and group 17: A study of relativistic effects on bonding
The effects of relativity on the bonding between heavy elements of groups 13 and 17 have been investigated. Using extensive energy minimized basis sets, calculations have been carried out within
Quantum calculations of At-mediated halogen bonds: on the influence of relativistic effects
The infuence of relativistic effects, more specifically of spin–orbit coupling (SOC), on the geometric and energetic features of halogen bonds mediated through astatine (At) has been investigated
...
1
2
3
4
5
...

References

SHOWING 1-10 OF 97 REFERENCES
Spin-Orbit Effects, VSEPR Theory, and the Electronic Structures of Heavy and Superheavy Group IVA Hydrides and Group VIIIA Tetrafluorides. A Partial Role Reversal for Elements 114 and 118.
TLDR
Several nonintuitive consequences of spin-orbit coupling are presented, including the depiction of element 114 as a closed-shell "noble" atom and the suggestion that the VSEPR theory is inadequate to describe the geometry of the rare gas tetrafluoride, (118)F4.
SEPARABILITY OF SPIN-ORBIT AND CORRELATION ENERGIES FOR THE SIXTH-ROW MAIN GROUP HYDRIDE GROUND STATES
The spin–orbit energy contributions to the ground state potential energy curves for the main group hydrides, TIH through AtH are estimated by differencing multireference, single promotion,
Spin-Orbit Effects on the Electronic Structure of Heavy and Superheavy Hydrogen Halides: Prediction of an Anomalously Strong Bond in H(117)
The bond lengths, vibrational frequencies, and bond dissociation energies of the heavy and superheavy hydrogen halides HBr, HI, HAt, and H[117] ([117] = element 117) have been calculated by using
Two-component calculations for the molecules containing superheavy elements: Spin–orbit effects for (117)H, (113)H, and (113)F
We have calculated bond lengths, harmonic vibrational frequencies, and dissociation energies for (117)H, (113)H, and (113)F using relativistic effective core potentials (RECPs) with one-electron
Spin–orbit configuration interaction study of the potential energy curves and radiative lifetimes of the low‐lying states of bismuth hydride
An ab initio configuration interaction (CI) study including the spin–orbit coupling interaction is carried out for the lowest 23 states of the bismuth hydride molecule by employing relativistic
Relativistic ab initio model potential calculations including spin–orbit effects through the Wood–Boring Hamiltonian
Presented in this paper, is a practical implementation of the use of the Wood–Boring Hamiltonian [Phys. Rev. B 18, 2701 (1978)] in atomic and molecular ab initio core model potential calculations
The chemistry of the superheavy elements. I. Pseudopotentials for 111 and 112 and relativistic coupled cluster calculations for (112)H+, (112)F2, and (112)F4
One- and two-component (spin–orbit coupled) relativistic and nonrelativistic energy adjusted pseudopotentials and basis sets for the elements 111 and 112 are presented. Calculations on the positively
...
1
2
3
4
5
...