1980
DOI: 10.1002/9780470142615.ch8
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Spectroscopy and Potential Energy Surfaces of Vander Waals Molecules

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Cited by 140 publications
(8 citation statements)
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“…molscat-Rg H2 also required: data/h2even.dat molscat-Ar H2.input calculates pure rotational Raman line widths and shifts across a shape resonance at a collision energy near 14 cm −1 . It uses the BC 3 (6,8) interaction potential of Carley and Le Roy [45], evaluated for H 2 states (j, v) = (0, 0), (2,0) and (4,0) using H 2 matrix elements in the file data/h2even.dat. The line-shape calculations require S matrices evaluated at the same kinetic energy for different rotational states of H 2 ; the program treats the input energies as kinetic energies and generates the total energies required.…”
Section: Line-shape Cross Sections For Ar + Hmentioning
confidence: 99%
“…molscat-Rg H2 also required: data/h2even.dat molscat-Ar H2.input calculates pure rotational Raman line widths and shifts across a shape resonance at a collision energy near 14 cm −1 . It uses the BC 3 (6,8) interaction potential of Carley and Le Roy [45], evaluated for H 2 states (j, v) = (0, 0), (2,0) and (4,0) using H 2 matrix elements in the file data/h2even.dat. The line-shape calculations require S matrices evaluated at the same kinetic energy for different rotational states of H 2 ; the program treats the input energies as kinetic energies and generates the total energies required.…”
Section: Line-shape Cross Sections For Ar + Hmentioning
confidence: 99%
“…For example, they are used in DNA chemistry [1], materials chemistry [2], chemical physics [3], astrophysics [4], etc. .…”
Section: Introductionmentioning
confidence: 99%
“…We have also characterized the same state using the improved interaction potential of Le Roy and Hutson [16]. In this case we find the resonance at E = 4138.884 cm −1 , with width Γ = 9.4 × 10 −10 cm −1 , which is a factor of about 20 narrower than for the potential of Le Roy and Carley [12]. The potential coupling terms responsible for vibrational predissociation are anisotropic terms off-diagonal in the H 2 vibrational quantum number, and these are dominated by the coefficient V λk (R) with λ = 2 and k = 1 in the potential expansion of Refs.…”
Section: A Vibrational Predissociation Of Ar-h2mentioning
confidence: 85%
“…The state with H 2 vibrational quantum number v = 1, rotation j = 0 and total angular momentum J = 0 lies about 4100 cm −1 above the ground state and can predissociate to form H 2 , v = 0, j ≤ 8. We use the interaction potential of Le Roy and Carley [12], and perform close-coupled scattering calculations using the molscat package [11,13] to evaluate the S matrix and its eigenphase sum as a function of energy. We use a space-fixed basis set that includes all functions with j ≤ 10 for v = 0 and with j ≤ 8 for v = 1 and solve the coupled equations using the symplectic log-derivative propagator of Manolopoulos and Gray [14] with the six-step fifth-order symplectic integrator of McLachlan and Atela [15].…”
Section: A Vibrational Predissociation Of Ar-h2mentioning
confidence: 99%