Abstract
This paper aims at determining the total energy and bond lengths of some polyatomic organic molecules, using quantum Monte Carlo (QMC) CASINO-code. The QMC code employed the VMC and DMC methods in the computations with emphasis on DMC, and using Slater-Jastrow trial wave-function formed from Hartree-Fock orbitals. The calculated results show that our reported values are in good agreement with the experimental values of both Hehre et al., and Linus Pauling. The total energies obtained in this study are 6 significant figures more accurate than those of previous studies.
Subject
Psychiatry and Mental health,Neuropsychology and Physiological Psychology
Reference20 articles.
1. S. A. Ekong, M. T. Oloye, D. A. Oyegoke, (2015), Advances in Physics Theories and Applications, Vol. 46, p.1–6.
2. S. A. Ekong, O. Ebomwonyi, J. O. A. Idiodi, (2014), Journal of Nigerian Association of Mathematical Physics, Vol. 28, No. 1, p.317–326.
3. G. Tanner, K. Richter and J. -M. Rost, (2000), Reviews of Modern Physics, Vol. 72, No. 2, p.505.
4. J. R. Mohallem and M. Trsic, (1986), J. Chem. Phys. 86, p.5043.
5. P. R. Librelon and F. E. Jorge, (2001), Brazil J. Phys. 31, p.557.