ISSN:
1432-2234
Keywords:
Electric field gradient
;
Gaussian computation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary We present calculations of the deuterium electric field gradients in the HD and LiD molecules obtained with a variation-perturbation method using Gaussian atomic orbitals. The differences between our theoretical values and the corresponding experimental or best calculated values are 2%. We conclude that high accuracy can be obtained with the variation-perturbation method using either Gaussian or Slater orbitals.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00532009
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