Symmetry-adapted distributed approximating functionals: Theory and application to the ro-vibrational states of H3+
| ISSN: |
1089-7690
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| Source: |
AIP Digital Archive
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| Topics: |
Physics
Chemistry and Pharmacology
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| Notes: |
Symmetry-adapted Distributed Approximating Functionals (SADAFs) are derived and used to obtain a coordinate representation for the Adiabatically Adjusting Principal Axis Hyperspherical (APH) coordinates kinetic energy operator. The resulting expressions are tested by computing (J=0) ro-vibrational states for the well-studied H3+ molecular ion system, by iterative diagonalization of the Hamiltonian matrix using the Arnoldi procedure. The SADAF representation and APH coordinate system are found to be computationally robust and accurate. © 1999 American Institute of Physics.
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| Type of Medium: |
Electronic Resource
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| URL: |