Ab initio calculation of the vibrational frequencies and the equilibrium geometry of SiH3+

1992 ◽  
Vol 96 (5) ◽  
pp. 4044-4045 ◽  
Author(s):  
Peter Botschwina ◽  
Melanie Oswald
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Vibrational Frequencies ◽  
Equilibrium Geometry

Ab initio calculation of the equilibrium geometry and the 13C, 17O and 27A1 NMR chemical shielding tensors of the system Al3+/CO

1982 ◽  
Vol 72 (1-2) ◽  
pp. 155-159 ◽  
Author(s):  
Th. Weller ◽  
W. Meiler ◽  
A. Michael ◽  
H.J. Köhler ◽  
H. Lischka ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Equilibrium Geometry ◽  
Chemical Shielding ◽  
Shielding Tensors

Ab initio calculation of vibrational frequencies of Ge0.25S0.75−yIy glass

2005 ◽  
Vol 351 (6-7) ◽  
pp. 489-494 ◽  
Author(s):  
V. Radhika Devi ◽  
M. Bindu Madhavi ◽  
E.L. Srihari ◽  
Keshav N. Shrivastava ◽  
Punit Boolchand
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Vibrational Frequencies

The ab initio Calculation of Nuclear Quadrupole Coupling Constants with Special Reference to 33S

1992 ◽  
Vol 47 (1-2) ◽  
pp. 203-216 ◽  
Author(s):  
Michael H. Palmer
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Coupling Constants ◽  
Basis Set ◽  
Equilibrium Geometry ◽  
Relaxation Methods ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
The Relationship

AbstractThe ab initio calculation of 33S nuclear quadrupole coupling constants (NQCC) for a range of S-containing compounds with S2, S4 and S6 bonding types is described. All of the calculations used a triple zeta valence + polarisation basis set (TZVP) of gaussian type orbitals; all of the molecules were studied at the TZVP equilibrium geometry. The electric field gradients (EFG) calculated were correlated with the experimental NQCC obtained by either microwave spectroscopy (MW), nuclear quadrupole resonance (NQR) or NMR relaxation methods; although the experimental data cover a wide diversity of chemical types over a long period of time, the slope of the relationship between the EFG (qii) and the NQCC (χii) yields a value for the 33S atomic quadrupole moment of - 0.064 barn, very close to recent calculations with a large atomic basis set, and to experimental data. The relationship between the EFG tensor components and the internal molecular structure features is discussed for a diverse series of molecules.

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