High-Resolution Spectroscopy of Transient Molecules

Hirota, Eizi

doi:10.1007/978-3-642-82477-7

Cited by 200 publications

(117 citation statements)

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“…These results are conveniently summarized in the book by Hirota [10]. This effective Hamiltonian of the ground vibronic state was derived beginning with the rotational angular vector operator in the form R=J-L-G-S where R is the angular momentum of nuclear rotation, J is the total angular momentum, L is the electronic orbital angular momentum, G is the vibrational angular momentum, and S is the electron spin.…”

Section: Ch 3 O Hamiltonian and Matrix Elementsmentioning

confidence: 99%

Development of the Hamiltonian and matrix elements for partially deuterated methoxy radical

et al. 2007

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The effects of partial deuteration of the methoxy radical upon the ground state Hamiltonian are considered. Methoxy exhibits Jahn-Teller distortion and has an unpaired electron somewhat complicating the situation. Two approaches are considered. One named the internal axis method sets up the rotational and spin-rotation Hamiltonians with the axis of quantization aligned along the direction of the orbital angular momentum.The other named the principal axis method chooses the axis of quantization along the aaxis. The internal axis method is preferred because the perturbation Hamiltonian needed to treat CH 3 O is simply expressed and has simple matrix elements with this choice.2

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Section: Ch 3 O Hamiltonian and Matrix Elementsmentioning

confidence: 99%

Development of the Hamiltonian and matrix elements for partially deuterated methoxy radical

et al. 2007

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“…The paper is specifically based on version 9.1 of the program [9]; earlier versions are broadly similar, though some features may not be available or are slightly different, as described in the release notes. Most results are quoted without derivation; see standard spectroscopic texts [10][11][12][13][14][15][16][17] for the cases where details are not given.…”

Section: Introductionmentioning

confidence: 99%

“…This is because the nuclear spin Hamiltonian terms can typically be written as a scalar product of a nuclear spin tensor, T k (I), and a rovibronic tensor that is independent of the spin, T k (R). k is the rank of the tensors, and it is a standard result of tensor algebra [13] as applied to angular momentum that the matrix element of a scalar product can be expressed as:…”

mentioning

confidence: 99%

PGOPHER: A program for simulating rotational, vibrational and electronic spectra

Western

2017

Journal of Quantitative Spectroscopy and Radiative Transfer

897

590

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General rightsThis document is made available in accordance with publisher policies. Please cite only the published version using the reference above. AbstractThe PGOPHER program is a general purpose program for simulating and fitting molecular spectra, particularly the rotational structure. The current version can handle linear molecules, symmetric tops and asymmetric tops and many possible transitions, both allowed and forbidden, including multiphoton and Raman spectra in addition to the common electric dipole absorptions. Many different interactions can be included in the calculation, including those arising from electron and nuclear spin, and external electric and magnetic fields. Multiple states and interactions between them can also be accounted for, limited only by available memory. Fitting of experimental data can be to line positions (in many common formats), intensities or band contours and the parameters determined can be level populations as well as rotational constants. PGOPHER is provided with a powerful and flexible graphical user interface to simplify many of the tasks required in simulating, understanding and fitting molecular spectra, including Fortrat diagrams and energy level plots in addition to overlaying experimental and simulated spectra. The program is open source, and can be compiled with open source tools. This paper provides a formal description of the operation of version 9.1.

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“…22 In case ͑a ␤ ͒, L is strongly coupled to the internuclear axis by electrostatic forces and S is coupled less strongly by the spin-orbit interaction. The resulting vector ⍀ is then coupled to the molecular rotation to form J, which is subsequently coupled to the nuclear spin I to form the total angular momentum F. For the case of H 19 F,…”

Section: A Magnetic Hyperfine Structurementioning

confidence: 99%

Observation of molecular hyperfine structure in the extreme ultraviolet: The HF C-X spectrum

Philippson

Shiell

Reinhold

et al. 2008

The Journal of Chemical Physics

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Clearly resolved hyperfine structure has been observed in the extreme ultraviolet ͑XUV͒ spectra of the C 1 ⌸, v =0−X 1 ⌺ + , v = 0 transition of H 19 F obtained through 1 XUV+ 1 UV resonance enhanced multiphoton ionization spectroscopy. The hyperfine splitting within the R-branch lines shows significant perturbations, which we attribute to mixing with the rotational levels of the nearby v = 29 level of the B 1 ⌺ + ion-pair state. A deperturbation analysis quantitatively explains the apparent variation of the fluorine magnetic hyperfine parameter a F , for which a value of 4034͑83͒ MHz was obtained by averaging over the values derived from the R͑0͒ -R͑4͒ lines, after correcting for the effects of the perturbations.

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High-Resolution Spectroscopy of Transient Molecules

Cited by 200 publications

References 0 publications

Development of the Hamiltonian and matrix elements for partially deuterated methoxy radical

Development of the Hamiltonian and matrix elements for partially deuterated methoxy radical

PGOPHER: A program for simulating rotational, vibrational and electronic spectra

Observation of molecular hyperfine structure in the extreme ultraviolet: The HF C-X spectrum

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