TITLE

Approximate factorization of molecular potential surfaces. I. Basic approach

AUTHOR(S)
Madsen, D.; Pearman, R.; Gruebele, M.
PUB. DATE
April 1997
SOURCE
Journal of Chemical Physics;4/8/1997, Vol. 106 Issue 14, p5874
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Studies an asymptotic factorization of the potential energy surface (PES) based on the global topography of molecular potentials. Parameters of the resulting approximate models; Comparison to benchmark PES derived from curvilinear model potentials; Contribution of higher order couplings to vibrational energy redistribution decays.
ACCESSION #
4278691

 

Related Articles

  • Exact solution of the Schrödinger equation with a new expansion of anharmonic potential with the use of the supersymmetric quantum mechanics and factorization method. Mikulski, Damian; Konarski, Jerzy; Eder, Krzysztof; Molski, Marcin; Kabaciński, Stanisław // Journal of Mathematical Chemistry;Oct2015, Vol. 53 Issue 9, p2018 

    The study involves finding exact eigenvalues of the radial Schrödinger equation for new expansion of the anharmonic potential energy function. All analytical calculations employ the mathematical formalism of the supersymmetric quantum mechanics. The novelty of this study is underlined by the...

  • Tensor factorizations of local second-order Mo\ller-Plesset theory. Yang, Jun; Kurashige, Yuki; Manby, Frederick R.; Chan, Garnet K. L. // Journal of Chemical Physics;1/28/2011, Vol. 134 Issue 4, p044123 

    Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we first describe a general view of tensor factorization for the compact representation of electronic wavefunctions. Next, we use this language to construct a low-complexity...

  • BOUNDEDNESS OF HIGHER ORDER HANKEL FORMS, FACTORIZATION IN POTENTIAL SPACES AND DERIVATIONS. COHN, WILLIAM; FERGUSON, SARAH H.; ROCHBERG, RICHARD // Proceedings of the London Mathematical Society;01/01/2001, Vol. 82 Issue 1, p110 

    We prove a bounded decomposition for higher order Hankel forms and characterize the first order Hochschild cohomology groups of the disk algebra with coefficients in the space of bounded Hankel forms of some fixed order. Although these groups are non-trivial, we prove that every bounded...

  • Vector and scalar correlations in statistical dissociation: The photodissocation of NCCN at 193 nm. North, Simon W.; Hall, Gregory E. // Journal of Chemical Physics;1/1/1997, Vol. 106 Issue 1, p60 

    Examines the vector and scalar correlations in statistical photodissociation and association reactions occurring in barrierless potential energy surfaces. Overview on the modern study of molecular photodissociation; Global rotational and vibrational distribution.

  • Ab initio potential energy surfaces and nonadiabatic couplings involved in Be[sup 4+]+H[sub 2]... Errea, L. F.; Gorfinkiel, J. D. // Journal of Chemical Physics;1/1/1997, Vol. 106 Issue 1, p172 

    Examines the ab initio potential energy surfaces and nonadiabatic couplings involved in quasimolecule electron rearrangement. Main characteristics of the potential energy curves and nonadiabatic couplings for quasimolecules; Accuracy and simplification attained with the block-diagonalization...

  • Direct subsurface absorption of hydrogen on Pd(111): Quantum mechanical calculations on a new... Olsen, R. A.; Philipsen, P. H. T. // Journal of Chemical Physics;6/8/1997, Vol. 106 Issue 22, p9286 

    Discusses the calculation of a two-dimensional potential energy surface (PES) for hydrogen interacting with a palladium (Pd) surface. Use of both the local density approximation and generalized gradient approximation for density functional calculations; Direct subsurface absorption probability.

  • Bound states and time-dependent dynamics of the N[sub 2]H[sup +] molecular ion in its ground... Mahapatra, S.; Vetter, R.; Zuhrt, Ch.; Nguyen, H.T.; Ritschel, T.; Zulicke, L. // Journal of Chemical Physics;8/22/1997, Vol. 107 Issue 8, p2930 

    Focuses on the ground-state potential energy surface (PES) for linear arrangements of a molecular ion. Use of the multireference single- and double-excitation configuration interaction (MRD-CI) technique; Nuclear motion by a Gaussian wave packet; Vibrational eigenvalue spectrum; Nature of...

  • Automatic potential energy surface generation directly from ab initio calculations using Shepard... Ishida, Toshimasa; Schatz, George C. // Journal of Chemical Physics;9/1/1997, Vol. 107 Issue 9, p3558 

    Discusses the automatic potential energy surface generation directly from ab initio calculations using Shepard interpolation. Advantages of the Shepard interpolation scheme; Overview on the original Shepard interpolation scheme; Re-examination and modification of the interpolation scheme.

  • Study of the methanol trimer potential energy surface. Mo, O.; Yanez, M.; Elguero, J. // Journal of Chemical Physics;9/1/1997, Vol. 107 Issue 9, p3592 

    Studies the potential energy surface of methanol trimers through the use of high-level ab initio calculations and density functional methods. Structures and bonding; Harmonic vibrational frequencies; Energetic and cooperative effects.

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

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

Try another library?
Sign out of this library

Other Topics