New route to 1-thia-closo-dodecaborane(11), closo-1-SB11H11, and its halogenation reactions. The effect of the halogen on the dipole moments and the NMR spectra and the importance of spin–orbit coupling for the11B chemical shifts

2006 ◽  
pp. 1024-1029 ◽  
Author(s):  
Jan Macháček ◽  
Jaromír Plešek ◽  
Josef Holub ◽  
Drahomír Hnyk ◽  
Václav Všetečka ◽  
...  
Keyword(s):  
Nmr Spectra ◽  
Chemical Shifts ◽  
Dipole Moments ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

Accurate spectroscopic calculations on the X2Σ +, A2Π, and 22Σ + electronic states of the BeAr+ cation including spin-orbit coupling

2014 ◽  
Vol 92 (5) ◽  
pp. 397-405 ◽  
Author(s):  
Xiang Hong Niu ◽  
Wen Wen Shan ◽  
Shuai Wang ◽  
De Heng Shi
Keyword(s):  
Transition Probabilities ◽  
Coupling Effect ◽  
Dipole Moments ◽  
Orbit Coupling ◽  
Basis Sets ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Transition Dipole ◽  
Complete Active Space ◽  
Condon Factors

The complete active space self-consistent field/internally contracted multireference configuration interaction calculations with the correlation-consistent basis sets have been made to characterize all of the states of BeAr+ cation, which are attributed to the first two dissociation channels. The effect on the potential energy curves by Davidson correction, core-valence correlation, and scalar relativistic corrections is included. The spin-orbit coupling effect is taken into account by the state interaction method with the Breit–Pauli Hamiltonian. Our calculations can provide some useful guidelines for the future experimental work of band system 22[Formula: see text]+1/2-X2[Formula: see text]+1/2. For the first time, the transition properties including Franck−Condon factors and transition dipole moments have been derived for all of the Ω states. Some transition probabilities and radiative lifetimes have been estimated.

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

scholarly journals Corrigendum: Atomic Contributions from Spin-Orbit Coupling to29Si NMR Chemical Shifts in Metallasilatrane Complexes

2012 ◽  
Vol 18 (50) ◽  
pp. 15903-15903 ◽  
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

Calculations of quartet state spectra for diatomic species by INDO CI method including spin-orbit coupling perturbation

1981 ◽  
Vol 46 (1) ◽  
pp. 179-193 ◽  
Author(s):  
Boris F. Minaev ◽  
Rudolf Zahradník
Keyword(s):  
Dipole Moments ◽  
Orbit Coupling ◽  
Qualitative Description ◽  
Photoelectron Spectra ◽  
Zero Field ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Zero Field Splitting ◽  
Transition Dipole ◽  
Structure Constants

Transition dipole moments for quartet-doublet transitions in diatomic species (NO, O+2 and CF) have been calculated on the basis of the INDO CI method and spin-orbit coupling (SOC) has been taken into account as a perturbation. Qualitative description of the first excited quartet and doublet states and occurrence of quartet states in photoelectron spectra are briefly discussed. The intensity and polarization of the components of the a4*P - X2*P transitions in NO and O+2 and the a4Σ- - X2*P transition in CF have been calculated. Fine structure constants (SOC constant A for 2*P and 4*P states, spin-rotation and zero-field splitting for the 4Σ- state) have been obtained and compared with experiment where possible.

Internuclear distance dependence of the spin–orbit coupling contributions to proton NMR chemical shifts

1998 ◽  
Vol 295 (5-6) ◽  
pp. 455-461 ◽  
Author(s):  
Boris Minaev ◽  
Juha Vaara ◽  
Kenneth Ruud ◽  
Olav Vahtras ◽  
Hans Ågren
Keyword(s):  
Internuclear Distance ◽  
Chemical Shifts ◽  
Proton Nmr ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Nmr Chemical Shifts ◽  
Distance Dependence
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