in Polyatomic Molecules

**Edited by **

**Department of Chemistry, University of Aberdeen, Aberdeen, AB24
3UE, United Kingdom **

**Department of Chemistry, University of Durham, Durham, DH1
3LE, United Kingdom **

Published by

Collaborative Computational
Project on Heavy Particle Dynamics (CCP6),

Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, United Kingdom

Suggested Dewey classification: 539.6

ISBN 0-9522736-6-7

©CCP6 1999

- Preface
- What is CCP6?
- Rovibrational energy levels of 3- and 4-atom molecules
*Nicholas C. Handy* - Variational calculations on symmetric pentatomic molecules: stretching vibrations of methane
*Jonathan Tennyson and Junkai Xie* - Kinetic energy operators for general polyatomic molecules and their

application to four-atom systems*Mirjana Mladenovic* - A comparison of iterative methods for calculating energy levels
*Shi-Wei Huang and Tucker Carrington Jr.* - Adiabatic contraction of molecular bases
*Alexandra Viel and Claude Leforestier* - Spectral transformation and filter diagonalization
*Hua-Gen Yu and Gunnar Nyman* - Vibrational energy level calculations with internal coordinate Hamiltonian models
*Lauri Halonen* - High-resolution full and half collision studies of intermolecular potentials
*David J. Nesbitt* - From intermolecular forces to condensed phase spectroscopy: ro-vibrational spectroscopy inside superfluid nanodroplets
*C. Callegari, A. Conjusteau, I. Reinhard, K. K. Lehmann, and G. Scoles* - Effects of internal motions in Van der Waals complexes: Ar-CH and the water trimer as examples
*Ad van der Avoird and Paul E. S. Wormer* - `MULTIMODE': a code to calculate rovibrational energies and wavefunctions of polyatomic molecules
*Stuart Carter and Joel M. Bowman* - Diffusion Monte Carlo simulation of weakly-bound molecular clusters
*David C. Clary* - The vibrational self-consistent field (VSCF) method for calculating vibrational energies
*Nicholas J. Wright, Galina M. Chaban, Joon O. Jung and R. Benny Gerber* - Intermolecular potential energy surfaces for bound-state calculations
*Jeremy M. Hutson* - About this document ...

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