Physics
Scientific paper
Jun 2011
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..conferi04x&link_type=abstract
"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec
Physics
Theory
Scientific paper
High level MRCI and RCCSD(T) calculations using large correlation consistent basis sets were used to study the low-lying states of the XH and XH2 hydrides of the first row p block elements. Recoupled pair bonding is found in states such as the BeH X2Σ+ ground state, the BH A3Π excited state, the CH A4Σ- excited state, the NH A3Π excited state, and OH ^2Δ and 2Σ+ excited states. The 2s2 recoupled bonding exhibited by these elements is similar to, but quantitatively different from, the 3p2/3s2 recoupled pair bonding of the second row late p block elements (P, S, Cl). The differences arise from the well-understood distinction between the orbitals involved in recoupling. One of the dissimilarities between the two groups of elements is how favorable it is to form the second bond via covalent or recoupled pair bonding. In SF2 and ClF2, forming two recoupled pair bonds from the 3p2 pair is more stable than forming one recoupled bond and one covalent bond due to the antibonding character of the singly occupied orbital containing the electron left over from recoupling; using this orbital to form a second bond reduces the antibonding character and stabilizes the molecule. In B and C, the recoupled 2s2 pair is a set of lobe orbitals, and there is less driving force to bond to the second lobe than to the singly occupied 2p orbital that is also present. The X2A1 ground state of BH2 and the X3B1 ground state of CH2 are both therefore bent at about 130° with bonding that represents a linear combination of one recoupled bond and one covalent bond (the X1ΣG+ ground state of BeH2 is linear with two recoupled bonds because there is only one electron available in BeH(X2Σ+)).
Dunning Thom H.
Woon David E.
Xu Lu
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