SODE, OLASENI (2022) A THEORETICAL STUDY OF MOLECULAR CRYSTALS. Doctoral thesis, UIN SAIZU Purwokeerto.
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Abstract
A linear-scaling electron-correlation method based on a truncated, electrostatically embedded many-body expansion of energies, named the binary-interaction method (BIM), has been proposed for molecular clusters and molecular crystals. An infinitely extended, periodic, one-dimensional zigzag hydrogen fluoride chain was studied with this method and the energies, structures, harmonic, and anharmonic frequencies of the infrared- and/or Raman-active vibrations, phonon dispersions, and inelastic neutron scattering (INS) were calculated. A systematic hierarchy of methods was applied from Hartree–Fock (HF) to coupled-cluster singles and doubles (CCSD), as well as combining the aug-cc-pVDZ and aug-cc-pVTZ basis sets. Corrections of the basis-set superposition errors (BSSE) were made to increase the accuracy, generating computed structural parameters that agreed very well with the observed parameters. The anharmonic frequencies obtained by vibrational second-order Møller–Plesset (MP2) reproduced the observed frequencies correctly
| Item Type: | Thesis (Doctoral) |
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| Subjects: | 500 Natural sciences and mathematics > 501 Philosophy and theory |
| Divisions: | Perpustakaan |
| Depositing User: | sdr prakerin 22 |
| Date Deposited: | 20 May 2022 02:09 |
| Last Modified: | 20 May 2022 02:09 |
| URI: | http://repository.uinsaizu.ac.id/id/eprint/13503 |
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