Ab initio calculation of properties of the neutral diatomic hydrogen molecules H₂, HD, D₂, HT, DT, and T₂

Abstract

Adiabatic values for a selection of energy levels and matrix elements of the quadrupole moment and the polarizability of H2, HD, D2, HT, DT, and T2 are presented. Additional energy levels and matrix elements are available for a minimal charge upon request from the Depository of Unpublished Data, C.I.S.T.I., National Research Council of Canada, Ottawa, Ont., Canada K1A 0S2.

High‐Resolution Electron‐Impact Emission Spectrum of H 2 . II. 760–900 A

“…Fortunately, questionable assignments typically occur at levels of the high n J j º 3 and states, whose emission intensities are rather 1& ù 1% ù weak owing to small excitation rates caused by lower populations at higher levels and owing to predissociation and J i autoionization for levels above 14.67 and 15.42 eV, respectively. The rovibrational levels of the X state have been 1& g accurately determined by many experimental measurements (Stoiche † 1957 ;McKellar, Goetz, & Ramsey 1976 ;Jennings & Brault 1982Rich, Jones, & McKellar 1982 ;De Cosmo, Gush, & Halpern 1984) and theoretical calculations (Wolniewicz 1983 ;Hunt, Poll, & Wolniewicz 1984). Experimental uncertainties in the measured line positions and energy levels as small as^0.003 cm~1 have been reported (Chuang & Zare 1987).…”

Spectroscopic evidence of interstellar solid hydrogen

“…The radial factor can be reduced to V 224 (R) by using the radially averaged Q 2 (r 1 ) and Q 2 (r 2 ) values published by Hunt et al [19].…”

“…(Hunt et al [19]). I may emphasize the exchange of the js in the angular functions of the second factor of Eq.10.…”

“…The averaged values can again be found in the tables published by Hunt et al [19]. I will neglect contributions from B 2223 and B 2243 because they make less than 1% of B 2233 , therefore, only the D 2233 term of Eq.21 integrated over the angles with B 2233 (R) remains in the applications of dipole moment expansion.…”

Rovibrational matrix elements of the multipole moments and of the polarizability of the H2 molecule in the solid phase: Effect of intermolecular potential

“…Because of its simplicity and fundamental importance, the hydrogen molecule plays a central role in molecular physics. Its multipole moments´Q µ and linear polarizability have been the subject of many theoretical investigations [1][2][3][4][5][6][7][8][9][10]. The matrix elements given in the previous works, strictly speaking, have been calculated for the free molecules, but invariably, these gas phase results have been used in the elucidation of absorption features in the characteristic infrared spectrum displayed by H 2 in the condensed state [9][10][11][12][13][14][15].…”