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Manuscript Title: Computer simulation of FT-NMR multiple pulse experiment.
Authors: A. Allouche, G. Pouzard
Program title: SIMULDENS
Catalogue identifier: ABHL_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 54(1989)171
Programming language: Pascal.
Computer: DEC VAX 11/750.
Operating system: VMS 4.2.
Peripherals: disc.
Keywords: Molecular physics, Spectra, FT-NMR, Spin density matrix, Product operator formalism, Multiple pulse experiment.
Classification: 16.2.

Nature of problem:
The program SIMULDENS derives analytically the density matrix of a system of N weakly coupled spin-1/2 nuclei (N </= 4 in this version) during a pulse sequence.

Solution method:
The spin density matrix is described using the product operator formalism. The simulation program is quite general and includes non selective or semi-selective pulses of arbitrary phase and irradiation from a broad band decoupler. The observable transverse magnetization My = Tr{Fy sigma(t)} is stored in a disk file. A program code is also provided to combine the transverse observables resulting from signal accumulation.

Restrictions:
The only restriction is the CPU storage required. The spin system can include more nuclei if the user can obtain a larger memory storage.

Running time:
Depends largely upon the pulse sequence and the spin system. See output test.