HF and MP2 calculations on CN−, N2, AlF,SiO, PN,SC, ClB,and P2 using correlated molecular wave functions |
| |
Authors: | E P Muniz F E Jorge |
| |
Abstract: | Contracted basis sets of double zeta valence quality plus polarization functions (DZP) and augmented DZP basis sets, which were recently constructed for the first‐ and second‐row atoms, are applied to study the electronic ground states of the diatomic molecules CN?, N2, AlF, SiO, PN, SC, ClB, and P2. At the Hartree–Fock (HF) and/or Møller–Plesset second‐order (MP2) levels, total and molecular orbital energies, dissociation energies, bond lengths, harmonic vibrational frequencies, and dipole moments are calculated and compared with available experimental data and with the results obtained from correlation consistent polarized valence basis sets of Dunning's group. For N2, calculations of polarizabilities at the HF and MP2 levels with the sets presented above are also done and compared with results reported in the literature. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 |
| |
Keywords: | DZP and ADZP basis sets diatomic molecules containing first‐ and second‐row atoms HF and MP2 calculations molecular properties |
|
|