THEORETICALLY-CALCULATED VIBRATIONAL-ROTATIONAL SPECTRUM OF $H_{2}$, HD, AND $D_{2}$

Cooley, James W.

THEORETICALLY-CALCULATED VIBRATIONAL-ROTATIONAL SPECTRUM OF $H_{2}$, HD, AND $D_{2}$

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Date

1961

Authors

Cooley, James W.

Publisher

Ohio State University

Abstract

The term values and vibrational-rotational wave functions of $H 2$ , HD, and $D 2$ were calculated by a numerical $p r o c e d u r e 1$ for solving the radial Schroedinger equation using the internuclear potential computed by Kolos and $R o o t h a a n 2$ . The Van Vleck $c o r r e c t i o n s 3$ were applied to the vibrational quanta, rotational constants, Raman displacements, and dissociation energies, derived from the computed term values. The results are compared with the spectroscopic data reported by $S t o i c h e f f 4$ , $H e r z b e r g 5,6,7$ and others.

Description

$1$ J. W. Cooley, AEC Research and Development Report NYO--9490, Institute of Mathematical Sciences, New York University, New York. $2$ W. Kolos and C. C. J. Roothaan, Revs. Modern Phys. 32, 205 (1960). $3$ J. H. Van Vleck J. Chem, Phys. 4, 327 (1986). $4$ B. P. Stoicheff, Can. J. Phys. 35, 730 (1957). $5$ G. Herzberg and L.L. Howe, Can. J. Phys. 37, 636 (1959). $6$ R. A. Durie and G. Herzberg, Can. J. Phys. 38, 806 (1960) $7$ G. Herzberg and A. Monfils. J. Mol. Spectroscopy 5, 482 (1960).

Author Institution: Institute of Mathematical Sciences, New York University

URI

http://hdl.handle.net/1811/8066

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1960-1969

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