# 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…

## 75 Citations

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### Scalar relativistic and spin-orbit effects in closed-shell superheavy-element monohydrides

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- Chemistry, PhysicsThe Journal of chemical physics
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## References

SHOWING 1-10 OF 95 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.

- Physics, ChemistryThe journal of physical chemistry. A
- 1999

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

- Physics, Chemistry
- 1998

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)

- Chemistry, Physics
- 1999

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

- Physics
- 1999

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

- Chemistry, Physics
- 1994

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…

### An extrapolation scheme for spin–orbit configuration interaction energies applied to the ground and excited electronic states of thallium hydride

- Physics, Chemistry
- 1997

### Spin-orbit effects calculated by two-component coupled-cluster methods: test calculations on AuH, Au2, TlH and Tl2

- Physics, Chemistry
- 1998

### Relativistic ab initio model potential calculations including spin–orbit effects through the Wood–Boring Hamiltonian

- Physics, Chemistry
- 1995

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…

### Relativistic effects on the bonding of heavy and superheavy hydrogen halides

- Physics, Chemistry
- 1996

### The chemistry of superheavy elements. III. Theoretical studies on element 113 compounds

- Physics, Chemistry
- 1999

The chemistry of element 113 is investigated by theoretical methods. The results of fully relativistic calculations for (113)H and (113)F are compared with those derived by other techniques to obtain…