Diffusion Monte Carlo studies of isotope-substituted water trimers
We report the ground-state properties of several partially deuterated water trimers calculated with the rigid-body diffusion Monte Carlo method. Rotational constants are compared with recent experiments and good agreement is found. Tunneling splittings for the hydrogen flip in (HDO)3 are predicted....
| Main Authors: | , , |
|---|---|
| Format: | Journal article |
| Language: | English |
| Published: |
1996
|
| _version_ | 1797060758144548864 |
|---|---|
| author | Sorenson, J Gregory, J Clary, D |
| author_facet | Sorenson, J Gregory, J Clary, D |
| author_sort | Sorenson, J |
| collection | OXFORD |
| description | We report the ground-state properties of several partially deuterated water trimers calculated with the rigid-body diffusion Monte Carlo method. Rotational constants are compared with recent experiments and good agreement is found. Tunneling splittings for the hydrogen flip in (HDO)3 are predicted. New results are predicted for the experimentally unexamined mixed trimers. |
| first_indexed | 2024-03-06T20:21:26Z |
| format | Journal article |
| id | oxford-uuid:2dea6260-3af4-48ce-a008-6973f668a74e |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T20:21:26Z |
| publishDate | 1996 |
| record_format | dspace |
| spelling | oxford-uuid:2dea6260-3af4-48ce-a008-6973f668a74e2022-03-26T12:45:55ZDiffusion Monte Carlo studies of isotope-substituted water trimersJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:2dea6260-3af4-48ce-a008-6973f668a74eEnglishSymplectic Elements at Oxford1996Sorenson, JGregory, JClary, DWe report the ground-state properties of several partially deuterated water trimers calculated with the rigid-body diffusion Monte Carlo method. Rotational constants are compared with recent experiments and good agreement is found. Tunneling splittings for the hydrogen flip in (HDO)3 are predicted. New results are predicted for the experimentally unexamined mixed trimers. |
| spellingShingle | Sorenson, J Gregory, J Clary, D Diffusion Monte Carlo studies of isotope-substituted water trimers |
| title | Diffusion Monte Carlo studies of isotope-substituted water trimers |
| title_full | Diffusion Monte Carlo studies of isotope-substituted water trimers |
| title_fullStr | Diffusion Monte Carlo studies of isotope-substituted water trimers |
| title_full_unstemmed | Diffusion Monte Carlo studies of isotope-substituted water trimers |
| title_short | Diffusion Monte Carlo studies of isotope-substituted water trimers |
| title_sort | diffusion monte carlo studies of isotope substituted water trimers |
| work_keys_str_mv | AT sorensonj diffusionmontecarlostudiesofisotopesubstitutedwatertrimers AT gregoryj diffusionmontecarlostudiesofisotopesubstitutedwatertrimers AT claryd diffusionmontecarlostudiesofisotopesubstitutedwatertrimers |