| Title: |
ON THE DETERMINATION OF POTENTIAL-ENERGY SURFACES OF SPECTROSCOPIC ACCURACY |
| Authors: |
TENNYSON, J (TENNYSON, J); DINELLI, BM (DINELLI, BM); POLYANSKY, OL (POLYANSKY, OL) |
| Source: |
Journal of molecular structure. Theochem (Print) 341 (1995): 133–140. doi:10.1016/0166-1280(95)04202-H ; info:cnr-pdr/source/autori:TENNYSON, J (TENNYSON, J); DINELLI, BM (DINELLI, BM); POLYANSKY, OL (POLYANSKY, OL)/titolo:ON THE DETERMINATION OF POTENTIAL-ENERGY SURFACES OF SPECTROSCOPIC ACCURACY/doi:10.10160166-1280(95)04202-H/rivista:Journal of molecular structure. Theochem (Print)/anno:1995/pagina_da:133/pagina_a:140/intervallo_pagine:133–140/volume:341 |
| Publisher Information: |
Elsevier, Tokyo ;, Paesi Bassi |
| Publication Year: |
1995 |
| Collection: |
PUMAlab (ISTI CNR - Consiglio Nazionale delle Ricerche / National Research Council) |
| Description: |
The application of ab initio potential energy surfaces and surfaces fitted to spectroscopically determined rotation-vibration levels of triatomic molecules are considered with particular attention to H-3(+) and (H2O)-O-16. Variational treatments of nuclear motion allow these surfaces to be determined with near spectroscopic accuracy and the breakdown of the Born-Oppenheimer (BO) approximation to be quantified. Methods for determining the BO adiabatic correction both ab initio and from spectroscopic data are described. |
| Document Type: |
article in journal/newspaper |
| Language: |
English |
| Relation: |
info:cnr-pdr/author/matricola:4201/DINELLI/BIANCA MARIA; http://www.cnr.it/prodotto/i/228909; https://publications.cnr.it/doc/228909 |
| DOI: |
10.1016/0166-1280(95)04202-H |
| Availability: |
http://www.cnr.it/prodotto/i/228909; https://publications.cnr.it/doc/228909; https://doi.org/10.1016/0166-1280(95)04202-H |
| Accession Number: |
edsbas.63BF8B1C |
| Database: |
BASE |