화학공학소재연구정보센터
Chemical Physics Letters, Vol.419, No.1-3, 55-58, 2006
Accurate intermolecular ground state potential of the He-HCl van der Waals complex
We evaluate the rovibrational spectrum of the He-HCl van der Waals complex from an accurate ground state intermolecular potential, obtained from CCSD(T) interaction energies. After a systematic basis set study, we select the aug-cc-pV5Z basis set extended with midbond functions. The potential is characterized by two linear minima, i.e., He-CIH and He-HCl,. with distances from the He atom to the HCl centre of mass of 3.349 and 3.832 angstrom, respectively; and energies of -32.74 and -31.16 cm(-1)., respectively. The rovibrational spectra for the different isotopic species are calculated. The results are compared to those previously available. (c) 2005 Elsevier B.V. All rights reserved.