Automatic differentiation method for numerical construction of the rotational-vibrational Hamiltonian as a power series in the curvilinear internal coordinates using the Eckart frame-Reference-Cited by-同舟云学术

Automatic differentiation method for numerical construction of the rotational-vibrational Hamiltonian as a power series in the curvilinear internal coordinates using the Eckart frame

Published:2015-07-07 Issue:1 Volume:143 Page:014105
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Yachmenev Andrey¹^ORCID,Yurchenko Sergei N.¹^ORCID

Affiliation:

1. Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom

Funder

European Commission (EC)

European Research Council (ERC)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4923039

Reference97 articles.

1. 6D vibrational quantum dynamics: Generalized coordinate discrete variable representation and (a)diabatic contraction

2. Exact numerical computation of a kinetic energy operator in curvilinear coordinates

3. Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules

4. Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation

5. Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations

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