Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers

2015 ◽  
Vol 37 (4) ◽  
pp. 395-403 ◽  
Author(s):  
Marzena Jankowska ◽  
Teobald Kupka ◽  
Leszek Stobiński ◽  
Rasmus Faber ◽  
Evanildo G. Lacerda ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Noble Gas ◽  
Spin Orbit ◽  
Relativistic Corrections ◽  
Noble Gas Dimers

scholarly journals On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng')+ (Ng, Ng'= He-Xe): Relationships betweenStructure, Stability, and Bonding Character

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1305
Author(s):  
Stefano Borocci ◽  
Felice Grandinetti ◽  
Nico Sanna
Keyword(s):  
Theoretical Calculations ◽  
Noble Gas ◽  
Structure Stability ◽  
Covalent Bonds ◽  
Dissociation Energies ◽  
Non Covalent Interactions ◽  
The Difference ◽  
Noble Gas Dimers ◽  
Covalent Interactions ◽  
Cluster Level

The structure, stability, and bonding character of fifteen (Ng-H-Ng)+ and (Ng-H-Ng')+ (Ng, Ng' = He-Xe) compounds were explored by theoretical calculations performed at the coupled cluster level of theory. The nature of the stabilizing interactions was, in particular, assayed using a method recently proposed by the authors to classify the chemical bonds involving the noble-gas atoms. The bond distances and dissociation energies of the investigated ions fall in rather large intervals, and follow regular periodic trends, clearly referable to the difference between the proton affinity (PA) of the various Ng and Ng'. These variations are nicely correlated with the bonding situation of the (Ng-H-Ng)+ and (Ng-H-Ng')+. The Ng-H and Ng'-H contacts range, in fact, between strong covalent bonds to weak, non-covalent interactions, and their regular variability clearly illustrates the peculiar capability of the noble gases to undergo interactions covering the entire spectrum of the chemical bond.

scholarly journals Calculation of dispersion interactions with the geminal-based ring Coupled Cluster Doubles method

2020 ◽  
Vol 139 (9) ◽  
Author(s):  
Á. Margócsy ◽  
Á. Szabados
Keyword(s):  
Wave Function ◽  
Asymptotic Behaviour ◽  
Noble Gas ◽  
Valence Bond ◽  
Coupled Cluster ◽  
Leading Order ◽  
Dispersion Interactions ◽  
Dispersion Energy ◽  
Generalized Valence Bond ◽  
Noble Gas Dimers

Abstract The performance of the recently developed multi-reference extension of ring coupled cluster doubles is investigated for dispersion energy calculations, applied to the generalized valence bond wave function. The leading-order contribution to the dispersion energy is shown to have the correct asymptotic behaviour. Illustrative calculations on noble gas dimers are presented.

Relativistic effects on the 125Te and 33S NMR chemical shifts of various tellurium and sulfur species, together with 77Se of selenium congeners, in the framework of a zeroth-order regular approximation: applicability to tellurium compounds

RSC Advances ◽  
2014 ◽  
Vol 4 (84) ◽  
pp. 44795-44810 ◽  
Author(s):  
Satoko Hayashi ◽  
Kohei Matsuiwa ◽  
Waro Nakanishi
Keyword(s):  
Chemical Shifts ◽  
Relativistic Effects ◽  
Spin Orbit ◽  
Zeroth Order ◽  
Sulfur Species ◽  
Nmr Chemical Shifts ◽  
Regular Approximation

The relativistic effects on σ(Te), σ(Se), and σ(S) were evaluated separately by scalar and spin–orbit terms for various species containing Te, Se, and S nuclei. The applicability of σt(Te)Rlt-so to analyze δ(Te)obsd and the trend in the nuclei are discussed.

Atomic Contributions from Spin-Orbit Coupling to29Si NMR Chemical Shifts in Metallasilatrane Complexes

2012 ◽  
Vol 18 (40) ◽  
pp. 12803-12813 ◽  
Author(s):  
Jochen Autschbach ◽  
Kiplangat Sutter ◽  
Lionel A. Truflandier ◽  
Erica Brendler ◽  
Jörg Wagler
Keyword(s):  
Chemical Shifts ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Nmr Chemical Shifts
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