A fortran program for the calculation of hyperfine structure in the rotational transition of a 2∑ diatomic molecule: II. Magnetic and electric quadrupole interaction from both nuclei
✍ Scribed by K.P.R. Nair
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 712 KB
- Volume
- 41
- Category
- Article
- ISSN
- 0010-4655
No coin nor oath required. For personal study only.
✦ Synopsis
Title of program: DBLSIG2 Nature of physical problem Calculation of hyperfine structure (magnetic and electric Catalogue number: AAFY quadrupole) in the rotational spectrum of open shell doublet sigma ground state diatomic molecules arising from nuclear Program obtainable from: CPC Program Library, Queen's Uni-spin-rotation interaction of both nuclei by the method of versity of Belfast, N. Ireland (see application form in this diagonalization of energy Hamiltonian. issue) Method of solution Computer: CYBER 175, CYBER 825; Installation: ZEDAT, The program builds up the energy matrices in terms of F Free University Berlin, Berlin (West) which is the total quantum number of the angular momentum F = N + S + I~+ '2~N, S are the rotation and electron spin Operating system: NOS/BE 1.5 angular momenta and I~and '2 are the nuclear spin angular momenta of the two nuclei. The whole matrix is then diagonal-Programming language used: FORTRAN 77 ized separately for both rotational levels involved and the microwave transitions are printed out from the difference of High speed storage required: 130 kbytes the energy eigenvalues of the rotational levels. No. of bits in a word: 60 Restrictions on the complexity of the problem The program takes into account the i~N = 0 matrix elements Peripherals used: card reader, line printer or terminal only. ~N ±2 contributions are omitted as their effect on the energy eigenvalues is very much less than the accuracy of No. of lines in combined program and test deck: 1095 microwave experiments.