NDDO MO calculations: isotropic hyperfine coupling constants and nuclear spin-spin coupling constants

Prem K. Mehrotra,Jayaraman Chandrasekhar,P. T. Manoharan,Sankaran Subramanian

NDDO MO calculations: isotropic hyperfine coupling constants and nuclear spin-spin coupling constants

1979

Prem K. Mehrotra
Jayaraman Chandrasekhar
P. T. Manoharan
Sankaran Subramanian

The nonempirical NDDO MO method in its unrestricted form has been used to evaluate isotropic hyperfine coupling constants and nuclear spin-spin coupling constants. Satisfactory agreement with INDO and experimental results is obtained.

Keywords:

Spin (physics)
Computational chemistry
Isotropy
NDDO
Hyperfine structure
Spin-½
Coupling constant
Chemistry
Crystallography
hyperfine coupling
Atomic physics

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