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Numerical MC SCF and CI calculations of the ground-state potential energy curve of N2

โœ Scribed by Walter C. Ermler; Chen-Wen Huang

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
111 KB
Volume
120
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The numeri~l procedure or McCullough is used in calculaGtns or Harrrtzz-Fock nnd hlC SCF waveruntxions for ground spate of N2_ The la~cr are derived using the complete set of 1s spin and symmc~ry adapted configurnlions in the space or MOs lhnt arise from 7p ntomic orbilals. An incrust in disuxialion rncrgv OC 0.17 cV is observed xv-hen compared IO MC SCF calculnlions in a large basis or Slaler-lype functions and the same set of configurations. Integrals involving the numerical MC SCF MOs are used in Cl calculalions in which subsIiru[ions involving Ihe Is and 2s elec[rons arc included. The increase in dissociation energy due to numerical versus basis set valence CI is 0.08 eV. Spectroscopic constants and molecular quadrupole moments are reported.

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