The effects of collisions on molecular properties

Buckingham, A. D.

doi:10.1351/pac198052102253

Cited by 23 publications

(5 citation statements)

References 39 publications

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“…34,37,67,68 For all three properties the lowest order dispersion contribution parallels the behavior of the corresponding static properties: ⌬␣ ave and ⌬S ave (Ϫ4) start being negative for small distances, reach a maximum at about 8.0 a.u. and decrease then with a 1/R 6 behavior to zero.…”

Section: Resultsmentioning

confidence: 64%

“…We can, however, combine our CCSD results for argon, b( ϭ514.5 nm, Tϭ298.15 K)ϭ0. 68 Donley and Shelton 12 measured for ϭ514.5 nm the ratios ␥(Ar)/␥(H 2 ) and ␥(H 2 )/␥ (He) as a function of the gas density. The density ratios H 2 / Ar ϭ1.36 and He / H 2 ϭ14.57 from this experiment may be combined with our b Ar and Bishop and Dupuis b He to obtain b(ArH 2 )ϩb(H 2 He) ϭ21.0 cm 3 mol Ϫ1 .…”

Section: Resultsmentioning

confidence: 99%

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Ab initio calculation of the frequency-dependent interaction induced hyperpolarizability of Ar2

Fernández

Hättig

Koch³

et al. 1999

The Journal of Chemical Physics

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Articles you may be interested inAb initio study of interaction-induced NMR shielding constants in mixed rare gas dimers J. Chem. Phys. 126, 074303 (2007); 10.1063/1.2446955Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3The effect of intermolecular interactions on the electric properties of helium and argon. II. The dielectric, refractivity, Kerr, and hyperpolarizability second virial coefficientsThe effect of intermolecular interactions on the electric properties of helium and argon. I. Ab initio calculation of the interaction induced polarizability and hyperpolarizability in He 2 and Ar 2 Coupled cluster calculations of the frequency-dependent second hyperpolarizabilities of Ne, Ar, N 2 , and CH 4The frequency-dependent interaction induced polarizability and second hyperpolarizability of the argon dimer are computed for a range of internuclear distances employing the coupled cluster singles and doubles response approach. The frequency dependence of the interaction-induced properties is treated through second order in the frequency arguments using expansions in Cauchy moments and hyperpolarizability dispersion coefficients. The dielectric, the refractivity, the Kerr and the hyperpolarizability second virial coefficients are computed for a range of temperatures employing a recent accurate ab initio potential for the ground state of the argon dimer. For most of the computed virial coefficients good agreement is obtained between the present ab initio results and the available experimental data.

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Section: Resultsmentioning

confidence: 64%

Section: Resultsmentioning

confidence: 99%

Ab initio calculation of the frequency-dependent interaction induced hyperpolarizability of Ar2

Fernández

Hättig

Koch³

et al. 1999

The Journal of Chemical Physics

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“…[26] gives correct results at extreme temperatures. Especially at very high temperatures and therefore high translational energies, there could be a significant change in structure of colliding molecules and hence in the pair polarizability a12(ll, T ) , leading to a change in b R ( i , T ) [27]. Therefore, it is very important to enlarge the temperature range for the experimental determination of optical virial coefficients to low and high temperatures.…”

Section: Discussionmentioning

confidence: 99%

Interferometric Determination of Mean Polarizabilities and Second Density Virial Coefficients of Methane Between 128 K and 890 K

Hohm

Kerl

1991

Ber Bunsenges Phys Chem

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Mean dynamic dipole polarizabilities α0(λ, T) and second thermodynamic virial coefficients B(T) of meth‐ane have been determined for the first time in the extended temperature range 128 K ≦ T ≦ 890 K by means of only one apparatus using interferometric low‐pressure measurements (p ≦ 03 MPa) of the refractive index n(λ, T, p) in the visible wavelength range (λ = vacuum wavelength). α0(λ, T) is in good accordance with previously measured values, but an obvious small minimum at the critical temperature Tc seems to occur. The B(T)‐data determined in the low‐temperature range ΔT1 (128 K ≦ T ≦ 298 K) are in fair agreement with other published data. The high‐temperature B(T)‐values of the range ΔTII (760 K ≦ T ≦ 890 K) have been measured for the first time. They are in good accordance with extrapolated low‐temperature virial coefficients. The mean standard deviation | ΔB | ≈ 8 cm3 mol−1 of the measured B(T)‐values may be further reduced by means of more precise measurements of pressure p.

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“…In general, anisotropic properties are more vulnerable to interactions than are isotropic properties (80). The higher polarizabilities that are responsible for nonlinear optical properties depend on the outer reaches of the electron cloud and may therefore be more vulnerable to change than the polarizability itself (81).…”

Section: Effects Of Collisions On Molecular Propertiesmentioning

confidence: 99%

MOLECULES IN OPTICAL, ELECTRIC, AND MAGNETIC FIELDS: A Personal Perspective

Buckingham

1998

Annu. Rev. Phys. Chem.

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Physical chemistry and theoretical chemistry have advanced over the past 50 years from being largely qualitative to having a mature status based firmly on the principles of quantum and statistical mechanics. My interest in the chemical elements and their compounds has prompted me to learn more about the nature of matter through the measurement and interpretation of optical, electric, and magnetic properties of molecules. In addition to holding intrinsic interest, such properties tell us about charge and current distributions and form the basis of electro-optics, magneto-optics, and nonlinear optics. They also help us understand the nature and strength of long-range intermolecular forces, the hydrogen bond, and molecular biology-topics that are apparently forever young. STUDENT DAYSWhen I was an undergraduate in the Faculty of Science at the University of Sydney in Australia, in 1948, there was an emphasis on bulk properties, thermodynamics, aqueous solutions, electrochemistry, and chemical kinetics. Quantum theory was for physicists rather than chemists, who were expected to have only sufficient acquaintance with quantum mechanics to enable them to read books such as Pauling's The Nature of the Chemical Bond (1). Yet chemistry is essentially a quantum phenomenon, and quantum mechanics had reached maturity 20 years earlier. , and me). I had a love from boyhood for the elements and their physical and chemical properties, so I decided to concentrate on chemistry. My older brother, Michael, favored physics, and I learned through him the importance of mathematics and fundamentals. MJ Buckingham made significant contributions to low-tempterature physics and to the theory of critical phenomena (6, 7). He was Professor of Theoretical Physics at the University of Western Australia from 1965 to 1992. An honours degree in science at Sydney takes four years and permits the study of several subjects. I took mathematics, physics, and chemistry for two years, and in my third year I took mathematics and chemistry while the organic chemists took chemistry and organic chemistry.In my fourth undergraduate year I joined the research group of RJW Le Fèvre, who was Professor of Chemistry at the University of Sydney from 1946 to 1970. He had an international reputation for his studies of physical properties of organic molecules (8-11). His most significant contribution to research was the experimental exploration and utilization, in cooperation with his wife, of a simple tensor-additivity model of anisotropic bond polarizabilities (Figure 1) (10). Atomic, bond, or group isotropic polarizabilities had previously been shown to be approximately additive, thereby providing a method for estimating the mean polarizability of a molecule (12). But the tensor addition of anisotropic bond polarizabilities provided a more demanding test of the assumption of additivity. Silberstein (13) had shown as early as 1917 that for two interacting spheres, classical dipolar interaction leads to an induced anisotropy in the polarizability, which var...

show abstract

The effects of collisions on molecular properties

Cited by 23 publications

References 39 publications

Ab initio calculation of the frequency-dependent interaction induced hyperpolarizability of Ar2

Ab initio calculation of the frequency-dependent interaction induced hyperpolarizability of Ar2

Interferometric Determination of Mean Polarizabilities and Second Density Virial Coefficients of Methane Between 128 K and 890 K

MOLECULES IN OPTICAL, ELECTRIC, AND MAGNETIC FIELDS: A Personal Perspective

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