A simple variational-numerical approach to the ro-vibrational spectrum of diatomic molecules. An application to CH+.

摘要: Abstract We describe a simple way of obtaining numerically the manifold energies for ro-vibrational transitions centrifugally distorted oscillator, starting from potential energy non-rotating oscillator calculated by an accurate ab initio method. It is shown that so obtained compare well with those variationally. The species astrophysical interest methylidyne ion, CH+, has been selected as example allow us to show computational efficiency method respect variational one. applied determination levels up J = 6, and spectroscopic parameters corresponding ground electronic state X1Σ+. From surface computed at MRCI/cc-pV5Z level, fundamental frequency, B0 D0 are determined be 2724.8, 13.85688 −1.53322 × 10−3 cm−1, respectively. provide also estimation anharmonic constants.