Abinitio MRD-CI study of NO2. 1. Multi-dimensional potential surfaces for the two lowest 2A′ states
نویسندگان
چکیده
منابع مشابه
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On the Spectroscopically Determined Potential Energy Surfaces for the Electronic Ground States of NO2 and H2O
Previous spectroscopically determined potentials for both H216O and NO2 are discussed. It is shown that a recent H216O potential energy surface due to D. Xie and G. Yan (1996. Chem. Phys. Lett. 248, 409), which was determined by fits to vibrational term values alone and was claimed to be more accurate than other published spectroscopically determined potentials for this system, actually gives u...
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Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine.
The electronic structure and spectroscopic properties (R(e), omega(e), omega(e)x(e), beta(e), and T(e)) of the ground state and the 22 lowest excited states of chlorine molecule were studied within a four-component relativistic framework using the MOLFDIR program package. The potential energy curves of all possible 23 covalent states were calculated using relativistic complete open shell config...
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ژورنال
عنوان ژورنال: Canadian Journal of Chemistry
سال: 1985
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v85-262