Experimental and quantum-chemical determination of the2H quadrupole coupling tensor in deuterated benzenes

2007 ◽  
Vol 9 (4) ◽  
pp. 481-490 ◽  
Author(s):  
Anu M. Kantola ◽  
Susanna Ahola ◽  
Juha Vaara ◽  
Jani Saunavaara ◽  
Jukka Jokisaari
Keyword(s):  
Quantum Chemical ◽  
Coupling Tensor ◽  
Quadrupole Coupling ◽  
Chemical Determination

Quantum Chemical Determination of Novel C82 Monometallofullerenes Involving a Heterogeneous Group

2014 ◽  
Vol 53 (24) ◽  
pp. 12911-12917 ◽  
Author(s):  
Hong Zheng ◽  
Xiang Zhao ◽  
Ling He ◽  
Wei-Wei Wang ◽  
Shigeru Nagase
Keyword(s):  
Quantum Chemical ◽  
Heterogeneous Group ◽  
Chemical Determination

The Vibrational State Dependence of the 14N Quadrupole Coupling Tensor in Aniline . A Microwave Fourier-Transform Study Combined with Semirigid Bender Calculations

1988 ◽  
Vol 43 (6) ◽  
pp. 561-571 ◽  
Author(s):  
B. Kleibömer ◽  
D. H. Sutter
Keyword(s):  
Quantum Chemical ◽  
Vibrational State ◽  
State Dependence ◽  
Chemical Calculation ◽  
Expectation Values ◽  
Coupling Tensor ◽  
Field Gradients ◽  
Quadrupole Coupling ◽  
Experimental Values ◽  
Infrared Data

Abstract Experimental values for the diagonal elements of the 14N quadrupole coupling tensor derived from analysis of the hyperfine structure of low-J rotational transitions are reported for the two lowest states of the amino wagging mode. They show the expected difference due to averaging over the large amplitude amino wag. A semirigid bender analysis of previously published infrared data provides the inversion angle expectation values for use in a quantum-chemical calculation of the corresponding effective Cou­lomb field gradients at the nitrogen nucleus. The results are compared to those obtained earlier for the related molecules vinylamine, cyanamide and ammonia.

Quantum Chemical Determination of the Al-Substituted Site in Tobermorite

1994 ◽  
Vol 77 (11) ◽  
pp. 3023-3026 ◽  
Author(s):  
Seiichi Kashihara ◽  
Shozo Yamanaka ◽  
Takayuki Inoue ◽  
Takahiro Komatsu ◽  
Hideo Toyoshima
Keyword(s):  
Quantum Chemical ◽  
Chemical Determination

Notizen: On the Sign of the Off-Diagonal Elements of the Nuclear Quadrupole Coupling Tensor

1994 ◽  
Vol 49 (4-5) ◽  
pp. 645-646 ◽  
Author(s):  
U. Spoerel ◽  
H. Dreizler ◽  
W. Stahl
Keyword(s):  
Rotational Spectrum ◽  
Coupling Tensor ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
The Individual

Abstract If off-diagonal elements of the nuclear quadrupole coupling tensor are determined from the rotational spectrum of only one isotopomer, the magnitude of the off-diagonal elements and the sign of the product χabχbcχac can be obtained but not the individual signs of the off-diagonal elements. In this article we give two proofs for this fact. A determination of the individual signs of the off-diagonal elements is only possible by analysing the spectra of more isotopomers.

Mass spectrometric and quantum chemical determination of proton water clustering equilibria

2007 ◽  
Vol 71 (10) ◽  
pp. 2436-2447 ◽  
Author(s):  
Alexander Likholyot ◽  
Kono H. Lemke ◽  
Jamey K. Hovey ◽  
Terry M. Seward
Keyword(s):  
Quantum Chemical ◽  
Mass Spectrometric ◽  
Chemical Determination
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