Vibrational energies of CO2

✍ Scribed by William C. Maguire

• Publisher: Elsevier Science
• Year: 1975
• Tongue: English
• Weight: 516 KB
• Volume: 10
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/0010-4655(75)90040-5

✦ Synopsis

Method of solution

A molecular hamiltonian describing carbon dioxide, which is Ciztalogue number: ABWC a linear triatomic, is diagonalized [3-6]. The effect of Fermi Program obtainable from: CPC Program Libary, Queen's Uni-resonance is considered. The vibrational energies and rotationversity of Belfast, N. Ireland (see application form in this al constants as well as mixing coefficients are obtained for issue), levels from the ground state (vi, u2, 03; 1) = (0,0,0,0) to the Computer: IBM 360/91 or /75; Installation: NASA/GSFC energy level (0,24,0; 24). Here uĩs the vibrational quantum number associated with the ith normal mode and 1 is the an-Operating system: OS/360 gular momentum quantum number. Program language used: FORTRAN IV Restrictions on the complexity of the problem High speed stomge required: 10232 words Only vibrational levels having unperturbed energy less than the energy of a state (vi, 02, 03; 1) = (0,24,0;24) (see long No. of bits in a word: 32 write-up) are considered. For the main isotope ' 6O'2C160 Overlay structure: None with a ground-state energy at 2534.682 cm~the energies range up to slightly more than 20000 cm1. No. of magnetic tapes required: None Other peripherals used: Card reader, line printer Typical running time No. of cards in combined program and test deck: 801 A complete run for one isotope, consisting of more than 1800 energy levels, associated mixing coefficients and rota-Card punching code: EBCDIC tional constants takes less than a minute on an IBM 360/9 1.