Computation of rotational energy levels of rigid asymmetric top molecules

Rachman, Anung

doi:10.1093/comjnl/8.2.147

The Computer Journal

1965

DOI: 10.1093/comjnl/8.2.147

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Computation of rotational energy levels of rigid asymmetric top molecules

Anung Rachman

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“…Recently, a method was given for the computation of reduced energy levels of rigid asymmetric top molecules (Rachman, 1965). This procedure involved the expansion of a secular determinant of a tridiagonal submatrix yielding a polynomial in the eigenvalue parameter.…”

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Note on an Alternate Method for the Computation of Rotational Energy Levels of Rigid Asymmetric Top Molecules

Jones

1966

The Computer Journal

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This note briefly describes a technique for the solution of the general eigenvalue problem and its application to a recent publication on the computation of rotational energy levels. Whereas the previous method involved computation of the eigenvalues of the pertinent tridiagonal arrays via a four-stage, double-precision process combining three iteration techniques, it is demonstrated that similar results may be obtained through the single stage procedure of this note using only single-precision arithmetic.

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Note on an Alternate Method for the Computation of Rotational Energy Levels of Rigid Asymmetric Top Molecules

Jones

1966

The Computer Journal

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Investigations on the microwave spectrum of meta-di-fluoro-benzene

Rachmant¹

1966

Spectrochimica Acta

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An Investigation Into Direct Numerical Methods for Solving Some Calculus of Variations Problems. Part 1--Second Order Methods

Allen

1966

The Computer Journal

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Computation of rotational energy levels of rigid asymmetric top molecules

Cited by 4 publications

References 0 publications

Note on an Alternate Method for the Computation of Rotational Energy Levels of Rigid Asymmetric Top Molecules

Note on an Alternate Method for the Computation of Rotational Energy Levels of Rigid Asymmetric Top Molecules

Investigations on the microwave spectrum of meta-di-fluoro-benzene

An Investigation Into Direct Numerical Methods for Solving Some Calculus of Variations Problems. Part 1--Second Order Methods

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