The Asymmetric Rotor II. Calculation of Dipole Intensities and Line Classification

Cross, Paul C.; Hainer, R. M.; King, G.W.

doi:10.1063/1.1723935

Cited by 264 publications

(13 citation statements)

References 7 publications

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“…D is the dipole moment of the water molecule (n = 0.728 atomic units). (J'z'lJz) is the line strength of the transition and is closely related to the optical line strength, S, for which we adopted values from Cross et al (1944) and King et caf. (1947) :…”

Section: Energy Loss Function For Rotational Excitation and De-excitamentioning

confidence: 99%

Vibrational and rotational cooling of electrons by water vapor

Cravens

Kőrösmezey

1986

Planetary and Space Science

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The cooling of electrons by vibrational and rotational excitation of water molecules plays an important role in the thermal balance of electrons in cometary ionospheres. The energy loss function for rotational excitation and de-excitation of Hz0 by electron impact is calculated theoretically. The rotational cooling rate is calculated using this loss function for a wide range of electron and neutral temperatures. The vibrational cooling rate is calculated using measured values of electron impact vibrational excitation cross sections. Analytical formulae are provided for some of the cooling rates. The interaction of ions with H,O molecules is also discussed and a formula is suggested for the momentum transfer collision frequency.

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Section: Energy Loss Function For Rotational Excitation and De-excitamentioning

confidence: 99%

Vibrational and rotational cooling of electrons by water vapor

Cravens

Kőrösmezey

1986

Planetary and Space Science

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“…The contribution of µ a , i. e., the dipole moment component along the principal axis of inertia a, is [18,41]:…”

Section: Appendix C Matrix Elements For Asymmetric Topsmentioning

confidence: 99%

CMIstark: Python package for the Stark-effect calculation and symmetry classification of linear, symmetric and asymmetric top wavefunctions in dc electric fields

Chang

Filsinger

Sartakov

et al. 2014

Computer Physics Communications

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a b s t r a c tThe Controlled Molecule Imaging group (CMI) at the Center for Free Electron Laser Science (CFEL) has developed the CMIstark software to calculate, view, and analyze the energy levels of adiabatic Stark energy curves of linear, symmetric top and asymmetric top molecules. The program exploits the symmetry of the Hamiltonian to generate fully labeled adiabatic Stark energy curves.CMIstark is written in Python and easily extendable, while the core numerical calculations make use of machine optimized BLAS and LAPACK routines. Calculated energies are stored in HDF5 files for convenient access and programs to extract ASCII data or to generate graphical plots are provided. Chang et al. / Computer Physics Communications 185 (2014) [339][340][341][342][343][344][345][346][347][348][349] Nature of problem: Calculation of the Stark effect of asymmetric top molecules in arbitrarily strong dc electric fields in a correct symmetry classification and using correct labeling of the adiabatic Stark curves. Program summary Solution method:We set up the full M matrices of the quantum-mechanical Hamiltonian in the basis set of symmetric top wavefunctions and, subsequently, Wang transform the Hamiltonian matrix. We separate, as far as possible, the sub-matrices according to the remaining symmetry, and then diagonalize the individual blocks. This application of the symmetry consideration to the Hamiltonian allows an adiabatic correlation of the asymmetric top eigenstates in the dc electric field to the field-free eigenstates. This directly yields correct adiabatic state labels and, correspondingly, adiabatic Stark energy curves. Restrictions:The maximum value of J is limited by the available main memory. A modern desktop computer with 16 GB of main memory allows for calculations including all Js up to a values larger than 100 even for the most complex cases of asymmetric tops. Running time:Typically 1 s-1 week on a single CPU or equivalent on multi-CPU systems (depending greatly on system size and RAM); parallelization through BLAS/LAPACK. For instance, calculating all energies up to J = 25 of indole (vide infra) for one field strength takes 1 CPU-s on a current iMac.

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“…The relative intensities of the transitions were calculated by combining the Boltzmann factor, calculated using the estimated moments of inertia, and nuclear spin statistics with the appropriate line strengths from published tables [7].…”

Section: Theorymentioning

confidence: 99%

Analysis of two infrared bands of CH2D2

Olson¹,

Allen²,

Plyler³

1963

J. RES. NATL. BUR. STAN. SECT. A.

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T'Yo i~frared absorption bands of CHzDz have been analyzed in the semirigid rotor approXlmatlOn. These are the A-type band at 2671.67 em-I and the C-type band at 4425.61 em-I .. The A~type band has ~reviou sJy been assigned as Va+ V9, and the C-type band is tentatively assl~ned as va+ v6. rt:e ~pp er state of the A-type band is peTturbed presumably by the close I Ylll~ level 2V5 . rr:lus IllteractlOn has not been investigated . The following values were found for the rotatIOnal constants of the ground vibrational state: Ao= 4.303 em-I, Bo = 3.504 em-I, Co= 3.049 em-I.

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The Asymmetric Rotor II. Calculation of Dipole Intensities and Line Classification

Cited by 264 publications

References 7 publications

Vibrational and rotational cooling of electrons by water vapor

Vibrational and rotational cooling of electrons by water vapor

CMIstark: Python package for the Stark-effect calculation and symmetry classification of linear, symmetric and asymmetric top wavefunctions in dc electric fields

Analysis of two infrared bands of CH2D2

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