Inverse perturbation via singular value decomposition: Application to correction of potential

Qian Wu; Zhang, John Z.H.; Bowman, Joel M.
September 1997
Journal of Chemical Physics;9/1/1997, Vol. 107 Issue 9, p3602
Academic Journal
Reports on a potential energy surface for bound state system. Inverse perturbation via singular value decomposition; Application to three-dimensional potential surface correction.


Related Articles

  • Theoretical study of the potential energy surfaces and bound states of HCP. Nanbu, Shinkoh; Gray, Stephen K.; Kinoshita, Tomoko; Aoyagi, Mutsumi // Journal of Chemical Physics;4/1/2000, Vol. 112 Issue 13 

    Global, ab initio potential energy surfaces for HCP in its ground 1 [sup 1]Σ[sup +] (1 [sup 1]A[sup ′]) and low-lying excited 1 [sup 1]A[sup ″], 2 [sup 1]A[sup ′], and 1 [sup 1]Δ(2 [sup 1]A[sup ″]) electronic states are determined. The multireference configuration...

  • Intermolecular potential energy surfaces and bound states in F-HF. Meuwly, Markus; Hutson, Jeremy M. // Journal of Chemical Physics;1/8/2000, Vol. 112 Issue 2 

    Semiempirical potential energy surfaces for F-HF are constructed, based on recent Ne-HF, Ne-F, and Ne-Ne potentials. The electrostatic forces due to the quadrupole of the F atom are included. The potentials are presented in diabatic and adiabatic representations, with and without spin-orbit...

  • Bound states and scattering resonances of OH(A)–He. Han, Jiande; Heaven, Michael C. // Journal of Chemical Physics;8/8/2005, Vol. 123 Issue 6, p064307 

    The OH–He complex has been observed using laser excitation of the A 2Σ+-X 2Π transition. The bands of the complex were close to the monomer rotational lines that terminate on the n=0, 1, and 2 levels of OH(A). The unresolved band associated with He·OH (A,n=0) was redshifted from...

  • New method for calculating bound states: The A1 states of Li3 on the spin-aligned Li3(1 4A′) potential energy surface. Li, Xuan; Brue, Daniel A.; Parker, Gregory A. // Journal of Chemical Physics;7/7/2007, Vol. 127 Issue 1, p014108 

    In this paper, we present a calculation for the bound states of A1 symmetry on the spin-aligned Li3(1 4A′) potential energy surface. We apply a mixture of discrete variable representation and distributed approximating functional methods to discretize the Hamiltonian. We also introduce a...

  • Potential energy surfaces and bound states for the open-shell van der Waals cluster Br–HF. Meuwly, Markus; Hutson, Jeremy M. // Journal of Chemical Physics;11/1/2003, Vol. 119 Issue 17, p8873 

    Semiempirical potential energy surfaces for the lowest three electronic states of the open-shell complex Br–HF are constructed, based on existing empirical potentials for Kr–HF and Kr–Ne and coupled-cluster electronic structure calculations for Br–Ne. Coupled cluster...

  • All the adiabatic bound states of NO[sub 2]. Salzgeber, R.F.; Mandelshtam, V. // Journal of Chemical Physics;7/15/1998, Vol. 109 Issue 3, p937 

    Investigates the odd and even bound states of the adiabatic ground state of NO[sub 2]. Use of modified potential energy surface; Calculation of bound states through the harmonic inversion of the Chebyshev correlation; Measurement of the relative error of eigenenergies.

  • Rovibrational energy transfer in the He-C3 collision: Potential energy surface and bound states. Denis-Alpizar, Otoniel; Stoecklin, Thierry; Halvick, Philippe // Journal of Chemical Physics;2/28/2014, Vol. 140 Issue 8, p084316-1 

    We present a four-dimensional potential energy surface (PES) for the collision of C3 with He. Ab initio calculations were carried out at the coupled-cluster level with single and double excitations and a perturbative treatment of triple excitations, using a quadruple-zeta basis set and mid-bond...

  • Ab initio potential-energy surface and rovibrational states of the HCN–HCl complex. van der Avoird, Ad; Bondo Pedersen, Thomas; Dhont, Guillaume S. F.; Fernández, Berta; Koch, Henrik // Journal of Chemical Physics;5/28/2006, Vol. 124 Issue 20, p204315 

    A four-dimensional intermolecular potential-energy surface has been calculated for the HCN–HCl complex, with the use of the coupled cluster method with single and double excitations and noniterative inclusion of triples. Data for more than 13 000 geometries were represented by an angular...

  • Calculation of van der Waals spectra for H2HF, D2HF, and H2DF. Clary, D. C.; Knowles, P. J. // Journal of Chemical Physics;11/1/1990, Vol. 93 Issue 9, p6334 

    Calculations of spectra for the excitation of the van der Waals modes in the weakly bound complexes H2HF, D2HF, and H2DF are reported. An ab initio potential energy surface has been computed using the coupled electron pair approximation with a large basis set. The rovibrational bound states for...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics