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On the characterization of the dipolar spin-spin interaction in molecular systems: A symbolic matrix element approach

✍ Scribed by James O. Jensen; David R. Yarkony

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
569 KB
Volume
141
Category
Article
ISSN
0009-2614

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✦ Synopsis

A procedure for constructing H"d using the symbolic matrix method introduced by Liu and Yoshimine has been developed.

Here flss is the dipolar spin-spin portion of the Breit-Pauli interaction and C' satisfies (Ho-Ep) C'=O, where A0 is the nonrelativistic electronic Born-Oppenheimer Hamiltonian. This approach permits, for the first time, treatment of flss in the large configuration state function (CSF) spaces ( lo'-lo6 terms) presently used in the context of direct CI methods for the characterization of the non-relativistic wavefunction 9'9 = &,Chv,, Benchmark calculations of P', the spin-spin contribution to the tinestructure splitting parameter, for the 3E -states of NH and NF are reported. The effects of electron correlation on I" are considered.

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