Computational and experimental investigation of intermolecular states and forces in the benzene–helium van der Waals complex
Mostra el registre complet de l'element
Visualització
(136.5Kb)
|
|
|
|
|
|
Lee, Soohyun; Chung, James S.; Felker, Peter M.; López Cacheiro, Javier; Fernández, Berta; Bondo Pedersen, Thomas; Koch, Henrik
|
|
Aquest document és un/a article, creat/da en: 2003
|
|
Este documento está disponible también en :
http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000119000024012956000001&idtype=cvips&prog=normal&doi=10.1063/1.1628217
|
|
|
|
A study of the intermolecular potential-energy surface (IPS) and the intermolecular states of the perprotonated and perdeuterated benzene–He complex is reported. From a fit to ab initio data computed within the coupled cluster singles and doubles including connected triples model for 280 interaction geometries, an analytic IPS including two- to four-body atom–atom terms is obtained. This IPS, and two other Lennard-Jones atom–atom surfaces from the literature, are each employed in dynamically exact (within the rigid-monomer approximation) calculations of J = 0 intermolecular states of the isotopomers. Rotational constants and Raman-scattering coefficients for intermolecular vibrational transitions are also calculated for each of the three surfaces. The calculated results are compared with experimental results reported herein pertaining to intermolecular Raman spectra of benzene–He. The calculated rotational constants are compared with experimental values from the literature. The fitted IPS of this work leads to calculated observables that match the experimental results very well. The IPSs from the literature are not as successful, specifically in regard to the intermolecular Raman spectra.
|
|
Veure al catàleg Trobes
|
|
|
Aquest element apareix en la col·lecció o col·leccions següent(s)
Mostra el registre complet de l'element