TITLE

Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled-cluster level

AUTHOR(S)
Sundholm, Dage; Gauss, Jürgen; Schäfer, Ansgar
PUB. DATE
December 1996
SOURCE
Journal of Chemical Physics;12/22/1996, Vol. 105 Issue 24, p11051
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Nuclear magnetic shielding tensor functions for H[SUB2], HF, N[SUB2], CO, and F[SUB2] are calculated at the coupled-cluster singles and doubles level augmented by a perturbative correction for triple excitations [CCSD(T)]. The shielding constants for the lowest rovibrational states of these diatomics are obtained by solving the rovibrational Schrödinger equation with the finite-element method. For H, C, and F, absolute scales for the nuclear magnetic shielding constants have been obtained by combining computed diamagnetic shieldings with paramagnetic contributions deduced from measured spin-rotation constants and calculated rovibrational corrections. Since the experimental spin-rotation constants for N[SUB2] and CO are inaccurate, shielding scales for N and O based on coupled cluster calculations are probably the most accurate available.
ACCESSION #
9815254

 

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