Quantum and classical study of vibrational states of H-2(+) and H-3(+) molecules

摘要

In this work, we present calculations of the vibrational energy levels of the H-2(+) and H-3(+) systems using the correlation function quantum Monte Carlo (CFQMC) and normal model analysis. The classical results are a qualitative first approximation of the normal modes. The results of the CFQMC calculations show the importance of the quantum effects as well as anharmonicity in these systems. (C) 2003 Wiley Periodicals, Inc. [References: 22]