Abstract
The UHF MC SCF method is used to calculate the Fermi contact contribution to the nuclear spin-spin coupling constants for the UHF unstable molecule HCN. A subsequent CI calculation allows for dynamical electron correlation effects. The calculated coupling constants agree well with experimental values, after accounting for the orbital term using a CHF treatment. Our results suggest that the experimentally unknown sign of the NH coupling constant is negative.
Full Text 
Sign-in/Register to access full text options
Sign-in/Register to access full text options 
Published version (
Free)
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
