Applied Numerical Analysis. By C.F. Gerald. Pp. xii, 340. £3·60. 1970. (Addison-Wesley.)

The authors review progress in understanding the nature of atomic collisions occurring at temperatures ranging from the millidegrees Kelvin to the nanodegrees Kelvin regime. The review includes advances in experiments with atom beams, light traps, and purely magnetic traps. Semiclassical and fully quantal theories are described and their appropriate applicability assessed. The review divides the subject into two principal categories: collisions in the presence of one or more light fields and ground-state collisions in the dark.

Experiments and theory in cold and ultracold collisions

This paper describes program LEVEL, which can solve the radial or one-dimensional Schrodinger equation and automatically locate either all of, or a selected number of, the bound and/or quasibound levels of any smooth single- or double-minimum potential, and calculate inertial rotation and centrifugal distortion constants and various expectation values for those levels. It can also calculate Franck–Condon factors and other off-diagonal matrix elements, either between levels of a single potential or between levels of two different potentials. The potential energy function may be defined by any one of a number of analytic functions, or by a set of input potential function values which the code will interpolate over and extrapolate beyond to span the desired range.

/pdf/level-a-computer-program-for-solving-the-radial-schrodinger-b1m45q5fun.pdf

LEVEL: A computer program for solving the radial Schrödinger equation for bound and quasibound levels

In a recent letter (J. Phys. Chem. A, 2001, 105,1), we argued that, although all major thermochemical tables recommend a value of (OH) based on a spectroscopic approach, the correct value is 0.5 kcal/mol lower as determined from an ion cycle. In this paper, we expand upon and augment both the experimental and theoretical arguments presented in the letter. In particular, three separate experiments (mass-selected photoionization measurements, pulsed-field-ionization photoelectron spectroscopy measurements, and photoelectron-photoion coincidence measurements) utilizing the positive ion cycle to derive the O−H bond energy are shown to converge to a consensus value of the appearance energy AE0(OH+/H2O) = 146117 ± 24 cm-1 (18.1162 ± 0.0030 eV). With the most accurate currently available zero kinetic energy photoionization value for the ionization energy IE(OH) = 104989 ± 2 cm-1, corroborated by a number of photoelectron measurements, this leads to D0(H−OH) = 41128 ± 24 cm-1 = 117.59 ± 0.07 kcal/mol. This corres...

http://tyr0.chem.wsu.edu/~kipeters/Pages/pdfs/JPC106.2727.2002.pdf

On the Enthalpy of Formation of Hydroxyl Radical and Gas-Phase Bond Dissociation Energies of Water and Hydroxyl

1. Unconventional Conditions at Ultracold Temperatures 4949 1.

Ultracold molecules under control

A reanalysis of the spectroscopic data for ground-state iodine yields improved rotational constants and vibrational energies which are used to compute a new RKR potential. Polynomial representations of the vibrational energies and rotational constants are presented which fit all the data to within the respective experimental precision of Verma and of Rank and Baldwin. New approaches are introduced for separately obtaining the rotational Bυ and Dυ constants and for estimating error bounds for computed RKR turning points.

Molecular Constants and Internuclear Potential of Ground-State Molecular Iodine

Dissociation energies of diatomic moleculles from vibrational spacings of higher levels: application to the halogens*

The need for better potential-energy models for atom–molecule and molecule–molecule interactions is discussed and the utility of the exchange–coulomb (XC) model is critically examined, by fitting a potential based on it to new high-resolution discrete infrared data for the He–CO Van der Waals molecule. In addition to explaining the observed spectrum as well as does an optimized empirical potential previously determined from the same data, the resulting XC surface is expected to be more realistic in regions not directly sampled by the fitted data.

Improved modelling of atom–molecule potential-energy surfaces: illustrative application to He–CO

In an attempt to elucidate the discrepancy between the theoretical and experimental dissociation energies of H2, accurate binding energies and term differences have been computed for the 15 vibrational levels using the Kolos and Wolniewicz clamped‐nuclei potential with its various corrections. The results suggest possible interpretations of the discrepancy. In one of these an extrapolation method is introduced which combines experimental term differences with computed binding energies for the uppermost levels to yield the dissociation energy; this result is in accord with the experimental value of Herzberg and Monfils. The effect of uncertainties in the values of the natural constants is considered. Apparent inconsistencies between previously computed vibrational energies are explained.

Dissociation Energy and Vibrational Terms of Ground‐State (X 1Σg+) Hydrogen

Reanalyzing some early bandhead data for I2[B 0u+(3Π)], an improved value of the ground‐state dissociation energy is found to be D0 = 12 440.9 ± 1.1 cm−1, differing significantly from the previously accepted value of Verma, 12 452.5 ± 1.5 cm−1. This result implies that the final state of one of the uv resonance series reported by Verma must have a rotationless potential maximum some 13.1 ± 1.4 cm−1 high. It is further shown that the original electronic assignment of this state as ground‐state X 0g+(1Σ) is implausible. A reassignment as 0g+(3Π) is proposed, and the nature of the 0g+(3Π) potential is considered.

/pdf/spectroscopic-reassignment-and-ground-state-dissociation-284aghs5d9.pdf

Spectroscopic reassignment and ground-state dissociation energy of molecular iodine

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