Quantum chemistry of confined systems: structure and vibronic spectra of aconfined hydrogen molecule

Structure and spectral properties of the hydrogen molecule confined in a sp herically symmetric harmonic oscillator potential were studied using the co nfiguration interaction method. Increased strength of the confining potenti al exerts significant influence on the geometry of the molecule as well as on the vibronic transitions between the electronic ground and lowest excite d singlet states. With increasing confinement strength the bond length shor tens, the absorption and emission vibronic bands become blue-shifted. and t he intensities of the lines change in consequence of the change in the numb er of vibrational levels accessible in the transition. The spectral changes are noticeable even for weak confinement potentials. (C) 2001 Published by Elsevier Science B.V.