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…
77 Citations
A dramatic spin-orbit effect observed in the vibrational frequencies of the chloroiodomethane cation.
- Physics, ChemistryAngewandte Chemie
- 2005
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
- Physics, Chemistry
- 2003
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)
- Chemistry, Physics
- 2014
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…
Two-component spin-orbit calculations for the hetero diatomic molecules TlAt and (113)(117) with relativistic effective core potentials
- Physics, Chemistry
- 2003
Two-component coupled-cluster calculations for the hydride of element 111: on the performance of relativistic effective core potentials
- Physics, Chemistry
- 2000
Origin of the large spin-orbit effect in the vibrational frequencies of haloalkane cations.
- Chemistry, PhysicsChemphyschem : 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
- Physics, Chemistry
- 2001
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
- Physics
- 2009
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
- Physics, Chemistry
- 2001
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
- Chemistry, Physics
- 2018
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…
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.
- 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…
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
- Physics, Chemistry
- 1997
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…
Relativistic effects on the bonding of heavy and superheavy hydrogen halides
- Physics, Chemistry
- 1996