AS INITIO STUDYOF AMMONIA CLUSTERS: (NH3)n(n = 2-6)
ABSTRACT Hydrogen bonded neutral clusters of ammonia, (NH3)n (n = 2-6), have been theoretically investigated employing the D95++(d,p) (and wherever necessary, higher) basis sets at the Hartree-Fock (HF) level as well as with second-order MflJller-Plesset(MP2) perturbation theory.'While the ammo...
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| Format: | Article |
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[Yogyakarta] : Universitas Gadjah Mada
2008
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| _version_ | 1797019800823660544 |
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| author | Perpustakaan UGM, i-lib |
| author_facet | Perpustakaan UGM, i-lib |
| author_sort | Perpustakaan UGM, i-lib |
| collection | UGM |
| description | ABSTRACT
Hydrogen bonded neutral clusters of ammonia, (NH3)n (n = 2-6), have been theoretically investigated
employing the D95++(d,p) (and wherever necessary, higher) basis sets at the Hartree-Fock (HF) level as well as
with second-order MflJller-Plesset(MP2) perturbation theory.'While the ammonia trimer and tetramer exhibit perfect
molecular symmetries and are nonpolar, the pentamer and hexamer both optimize with slight deviations from perfect
symmetries and are seen to posses marginal. but nonzero dipole moments. The (NH3)nlinear clusters are seen to be
chemically softer than the correspondingcyclic ones.
Keywords: ab initio calculation, ammonia clusters, Hartree-Fock, MflJller-Plesset. |
| first_indexed | 2024-03-05T23:11:46Z |
| format | Article |
| id | oai:generic.eprints.org:27933 |
| institution | Universiti Gadjah Mada |
| last_indexed | 2024-03-13T19:05:16Z |
| publishDate | 2008 |
| publisher | [Yogyakarta] : Universitas Gadjah Mada |
| record_format | dspace |
| spelling | oai:generic.eprints.org:279332014-06-18T00:24:45Z https://repository.ugm.ac.id/27933/ AS INITIO STUDYOF AMMONIA CLUSTERS: (NH3)n(n = 2-6) Perpustakaan UGM, i-lib Jurnal i-lib UGM ABSTRACT Hydrogen bonded neutral clusters of ammonia, (NH3)n (n = 2-6), have been theoretically investigated employing the D95++(d,p) (and wherever necessary, higher) basis sets at the Hartree-Fock (HF) level as well as with second-order MflJller-Plesset(MP2) perturbation theory.'While the ammonia trimer and tetramer exhibit perfect molecular symmetries and are nonpolar, the pentamer and hexamer both optimize with slight deviations from perfect symmetries and are seen to posses marginal. but nonzero dipole moments. The (NH3)nlinear clusters are seen to be chemically softer than the correspondingcyclic ones. Keywords: ab initio calculation, ammonia clusters, Hartree-Fock, MflJller-Plesset. [Yogyakarta] : Universitas Gadjah Mada 2008 Article NonPeerReviewed Perpustakaan UGM, i-lib (2008) AS INITIO STUDYOF AMMONIA CLUSTERS: (NH3)n(n = 2-6). Jurnal i-lib UGM. http://i-lib.ugm.ac.id/jurnal/download.php?dataId=10996 |
| spellingShingle | Jurnal i-lib UGM Perpustakaan UGM, i-lib AS INITIO STUDYOF AMMONIA CLUSTERS: (NH3)n(n = 2-6) |
| title | AS INITIO STUDYOF AMMONIA CLUSTERS: (NH3)n(n = 2-6) |
| title_full | AS INITIO STUDYOF AMMONIA CLUSTERS: (NH3)n(n = 2-6) |
| title_fullStr | AS INITIO STUDYOF AMMONIA CLUSTERS: (NH3)n(n = 2-6) |
| title_full_unstemmed | AS INITIO STUDYOF AMMONIA CLUSTERS: (NH3)n(n = 2-6) |
| title_short | AS INITIO STUDYOF AMMONIA CLUSTERS: (NH3)n(n = 2-6) |
| title_sort | as initio studyof ammonia clusters nh3 n n 2 6 |
| topic | Jurnal i-lib UGM |
| work_keys_str_mv | AT perpustakaanugmilib asinitiostudyofammoniaclustersnh3nn26 |