Predicted rovibrational structure of the Ne–LiH complex based on an ab initio potential

Feng, Eryin; Huang, Wuyin; Cui, Zhifeng; Zhang, Weijun

doi:10.1016/j.theochem.2005.03.026

Cited by 26 publications

(16 citation statements)

References 20 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…A self-written Fortran code 23 is used to calculate the rovibrational energy levels and wave functions of the Ne-CO complex. After careful testing we expand potential in Legendre polynomials up to λ max = 13.…”

Section: B Theoretical Resultsmentioning

confidence: 99%

See 1 more Smart Citation

A new ab initio potential energy surface for the NeCO complex with the vibrational coordinate dependence

Wang

Feng

et al. 2011

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

A new high quality three-dimensional potential energy surface for the Ne-CO van der Waals complex is developed using the CCSD(T) method and avqz/avqz+33221 basis set. The ab initio calculation is performed in a total of 1365 configurations with supermolecule method. There is a single global minimum located in a nearly T-shaped geometry. The global minimum energy is −49.4090 cm −1 at R e = 6.40a 0 and θ e = 82.5• for V 00 . Using the three-dimensional potential energy surface, we have calculated bound rovibrational energy levels up to J = 10 including the Coriolis coupling terms. Compared with the experimental transition frequencies, the theoretical results are in good agreement with the experimental results.

show abstract

Section: B Theoretical Resultsmentioning

confidence: 99%

“…There are a number of choices for the stretching basis function χ q (R): harmonic oscillator eigenfunctions, Morse potential eigenfunctions, or other basis function tailored from the potential. 23 In this work, the radial basis functions have been determined as numerical eigensolutions to the vibrational Schrödinger equation,…”

Section: A Computational Detailsmentioning

confidence: 99%

A new ab initio potential energy surface for the NeCO complex with the vibrational coordinate dependence

Wang

Feng

et al. 2011

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

show abstract

“…This is considered to be a good approximation since the van der Waals and rotational degrees of freedom have a frequency at least two orders of magnitude lower than the N 2 ground vibrational frequency of 2329 cm À1 . The Hamiltonian can then be expressed as [25]:…”

Section: Rovibrational Energy Levels Calculationmentioning

confidence: 99%

“…There are a number of choices for the stretching basis functionv q (R): harmonic oscillator eigenfunctions, Morse potential eigenfunctions, or other basis function tailored from the potential [25]. In this work, the radial basis functions have been determined as numerical eigensolutions to the vibrational Schrödinger equation…”

Section: Rovibrational Energy Levels Calculationmentioning

confidence: 99%