Programs in Physics & Physical Chemistry
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|Manuscript Title: Spectroscopic energy coefficients for vibration-rotational states of dinuclear molecules.|
|Authors: J.F. Ogilvie|
|Program title: YDY84C|
|Catalogue identifier: ACET_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 30(1983)101|
|Programming language: Fortran.|
|Computer: UNIVAC 1100/82.|
|Operating system: EXEC-8, OS1100.|
|RAM: 16K words|
|Word size: 36|
|Keywords: Dinuclear, Potential-energy Function, Energy spectroscopy Coefficients, Molecular physics, Vibration.|
Nature of problem:
The spectroscopic energy coefficients Ykl and their derivatives with respect to the parameters are calculated from a known set of the parameters: coefficients cj (1<j<10) in the potential-energy function, and harmonic vibrational omega e, and rotational Be, quantities.
Explicit expressions for the contributions to Ykl and their derivatives are used in a list scanned once in order to generate the specified quantities.
The length of the program is compensated by separation of the intensive calculations into ten subroutines that can be overlaid or executed in segments. Depending on the parameters supplied, the generated values may lie within the range 10**6-10**-80.
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