On the computation of ro-vibrational energy levels of triatomic molecules
作者： David W. Schwenke
DOI: 10.1016/0010-4655(92)90086-E
关键词:
摘要: Abstract We describe a new code for computing ro-vibrational energy levels general triatomic molecules. The numerical implementation is discussed in detail and sample results are given the water molecule. method capable of very high accuracy with little difficulty.
harvard.edu
elsevier.com
sci-hub.se 参考文章(14)
Joel M. Bowman, Self‐consistent field energies and wavefunctions for coupled oscillators The Journal of Chemical Physics. ,vol. 68, pp. 608- 610 ,(1978) , 10.1063/1.435782
David W. Schwenke, The choice of coordinates for describing vibrations in H2O Chemical Physics Letters. ,vol. 189, pp. 91- 94 ,(1992) , 10.1016/0009-2614(92)85158-7
R. A. Sack, A. F. Donovan, An algorithm for Gaussian quadrature given modified moments Numerische Mathematik. ,vol. 18, pp. 465- 478 ,(1971) , 10.1007/BF01406683
Per Jensen, The potential energy surface for the electronic ground state of the water molecule determined from experimental data using a variational approach Journal of Molecular Spectroscopy. ,vol. 133, pp. 438- 460 ,(1989) , 10.1016/0022-2852(89)90203-8
David W. Schwenke, Donald G. Truhlar, An optimized quadrature scheme for matrix elements over the eigenfunctions of general anharmonic potentials Computer Physics Communications. ,vol. 34, pp. 57- 66 ,(1984) , 10.1016/0010-4655(84)90159-0
Donald G Truhlar, Finite difference boundary value method for solving one-dimensional eigenvalue equations Journal of Computational Physics. ,vol. 10, pp. 123- 132 ,(1972) , 10.1016/0021-9991(72)90094-0
Bruce R. Johnson, William P. Reinhardt, Adiabatic separations of stretching and bending vibrations: Application to H2O Journal of Chemical Physics. ,vol. 85, pp. 4538- 4556 ,(1986) , 10.1063/1.451775
R.J. Whitehead, N.C. Handy, Variational calculation of low-lying and excited vibrational levels of the water molecule Journal of Molecular Spectroscopy. ,vol. 59, pp. 459- 469 ,(1976) , 10.1016/0022-2852(76)90026-6
Bruce R. Johnson, Numerical solution of angular wave equations Journal of Chemical Physics. ,vol. 92, pp. 574- 584 ,(1990) , 10.1063/1.458568
D. G. Rush, Vibrational levels of a diatomic molecule Transactions of The Faraday Society. ,vol. 64, pp. 2013- 2016 ,(1968) , 10.1039/TF9686402013