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Calculation of second-order properties with improved virtual orbitals

✍ Scribed by Frieder Birnstock; Detlev Klöpper

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
144 KB
Volume
20
Category
Article
ISSN
0009-2614

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✦ Synopsis

13C-H nuclear spin coupling and 13C shicldine constants ofCH4, CzHe, CzHq, CaH? are calculated by means of the second-order pcrturbatlon theory and MO LCAO wzvefunctions. The aim of this paper is to test the ability of the recently proposed improved virtual orbit& to xc&rate the convergence of the sum over states. compared to the calculation with canonical MO's. The "C-H nuclear spin coupling constants show B significant improvement, the changes of the 13C shielding are insignificant.

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