Full configuration-interaction and coupled-cluster calculations of the indirect spin–spin coupling constant of BH

2003 ◽  
Vol 368 (1-2) ◽  
pp. 172-176 ◽  
Author(s):  
Alexander A Auer ◽  
Jürgen Gauss ◽  
Magdalena Pecul
Keyword(s):  
Configuration Interaction ◽  
Spin Coupling ◽  
Coupled Cluster ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Full Configuration Interaction ◽  
Cluster Calculations ◽  
Spin Spin Coupling ◽  
Coupled Cluster Calculations

Polarizabilities and first hyperpolarizabilities of HF, Ne, and BH from full configuration interaction and coupled cluster calculations

1999 ◽  
Vol 111 (5) ◽  
pp. 1917-1925 ◽  
Author(s):  
Helena Larsen ◽  
Jeppe Olsen ◽  
Christof Hättig ◽  
Poul Jo/rgensen ◽  
Ove Christiansen ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Coupled Cluster ◽  
Full Configuration Interaction ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations

An estimate of the spin–spin coupling constant, 1J(1H,13C), in gaseous benzene

1996 ◽  
Vol 74 (8) ◽  
pp. 1524-1525 ◽  
Author(s):  
Ted Schaefer ◽  
Guy M. Bernard ◽  
Frank E. Hruska
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Dielectric Constant ◽  
Magnetic Resonance ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Gaseous Benzene

An excellent linear correlation (r = 0.9999) exists between the spin–spin coupling constants 1J(1H,13C), in benzene dissolved in four solvents (R. Laatikainen et al. J. Am. Chem. Soc. 117, 11006 (1995)) and Ando's solvation dielectric function, ε/(ε – 1). The solvents are cyclohexane, carbon disulfide, pyridine, and acetone. 1J(1H,13C)for gaseous benzene is predicted to be 156.99(2) Hz at 300 K. Key words: spin–spin coupling constants, 1J(1H,13C) for benzene in the vapor phase; spin–spin coupling constants, solvent dielectric constant dependence of 1J(1H,13C) in benzene; benzene, estimate of 1J(1H,13C) in the vapor; nuclear magnetic resonance, estimate of 1J(1H,13C) in gaseous benzene.

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