TY - JOUR

T1 - An ab initio calculation of the low-frequency vibrational energies of the hcl dimer

AU - Gomez, P. C.

AU - Bunker, P. R.

AU - Karpfen, Alfred

AU - Lischka, Hans

PY - 1994/8

Y1 - 1994/8

N2 - With the two HCl bond lengths held fixed at the monomer vibrational ground state value (r0 = 1.284 Å) we have calculated a four-dimensional ab initio potential energy surface of the HCl dimer at 400 nuclear geometries covering energies within 1000 cm-1 of the minimum. The electronic basis set is larger than that used earlier (A. Karpfen, P.R. Bunker, and P. Jensen, Chem. Phys. 149, 299-309, (1991) to obtain a surface on which dynamical calculations were carried out. We calculate the lowest 33 vibrational energies (up to 230 cm-1) involving the four large-amplitude modes on this surface using an adiabatic separation of the van der Waals stretching coordinate from the three large-amplitude bending coordinates (following S.C. Althorpe, D.C. Clary, and P. R. Bunker, Chem, Phys. Lett. 187, 345-353, (1991), and we contrast the results with those obtained using electrostatic potentials.

AB - With the two HCl bond lengths held fixed at the monomer vibrational ground state value (r0 = 1.284 Å) we have calculated a four-dimensional ab initio potential energy surface of the HCl dimer at 400 nuclear geometries covering energies within 1000 cm-1 of the minimum. The electronic basis set is larger than that used earlier (A. Karpfen, P.R. Bunker, and P. Jensen, Chem. Phys. 149, 299-309, (1991) to obtain a surface on which dynamical calculations were carried out. We calculate the lowest 33 vibrational energies (up to 230 cm-1) involving the four large-amplitude modes on this surface using an adiabatic separation of the van der Waals stretching coordinate from the three large-amplitude bending coordinates (following S.C. Althorpe, D.C. Clary, and P. R. Bunker, Chem, Phys. Lett. 187, 345-353, (1991), and we contrast the results with those obtained using electrostatic potentials.

UR - http://www.scopus.com/inward/record.url?scp=1542511307&partnerID=8YFLogxK

U2 - 10.1006/jmsp.1994.1207

DO - 10.1006/jmsp.1994.1207

M3 - Article

AN - SCOPUS:1542511307

VL - 166

SP - 441

EP - 448

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

SN - 0022-2852

IS - 2

ER -