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Structures and properties of the hydrides of light elements

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Abstract

Basic geometric and other properties for a number of neutral holovalent hydrides of light elements (M = Li − F)(MHn) are discussed. Their molecular geometries, energies, and vibrational frequencies have been determined from ab initio calculations of benchmark quality. We calculated harmonic vibrational frequencies, zero point vibrational energies, and atomization energies for the deuterides, tritiides, and combinations of them for these light elements. These isotopomers are of great interest for thermonuclear applications because they are often used as thermonuclear fuels or components of such fuels. In fact, only for these substances thermonuclear energy gain exceeds (at some densities and temperatures) the bremsstrahlung loss and other high-temperature losses, i.e., thermonuclear burn-up is possible. The vibrational frequencies are useful in determining the composition of mixed samples by means of spectroscopy. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002

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