caa a22 4500 465818706 CHVBK 20180323112129.0 cr unu---uuuuu 170327e19900901xx s 000 0 eng 10.1007/BF01120132 doi (NATIONALLICENCE)springer-10.1007/BF01120132 Theoretical study of the6Σ+,6Π, and4Σ+ van der Waals states of NO [Elektronische Daten] [Harry Partridge, Charles Bauschlicher Jr., Stephen Langhoff] Summary: Potential energy curves for the weakly bound6Σ+,6Π, and4Σ+ states of NO are presented at various levels of correlation treatment. The binding energies for the van der Waals minima vary from about 30 cm−1 for the6Σ+ state to about 20 cm−1 for the4Σ+ and6Π states. We investigate the importance of constraining the wave function to dissociate to a spherically symmetric O atom where the oxygen 2p orbitals are equivalent. For high levels of correlation treatment, we find that these restrictions have little effect on the potential, while greatly increasing the length of the CI expansion. Springer-Verlag, 1990 NO nationallicence van der Waals states nationallicence Equivalence restrictions nationallicence High-spin potentials nationallicence Partridge Harry NASA Ames Research Center, 94035, Moffett Field, CA, USA aut Bauschlicher Jr. Charles NASA Ames Research Center, 94035, Moffett Field, CA, USA aut Langhoff Stephen NASA Ames Research Center, 94035, Moffett Field, CA, USA aut Theoretica chimica acta Springer-Verlag 77/5(1990-09-01), 323-331 0040-5744 77:5<323 1990 77 214 https://doi.org/10.1007/BF01120132 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01120132 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Partridge Harry NASA Ames Research Center, 94035, Moffett Field, CA, USA aut NATIONALLICENCE 700 1- Bauschlicher Jr Charles NASA Ames Research Center, 94035, Moffett Field, CA, USA aut NATIONALLICENCE 700 1- Langhoff Stephen NASA Ames Research Center, 94035, Moffett Field, CA, USA aut NATIONALLICENCE 773 0- Theoretica chimica acta Springer-Verlag 77/5(1990-09-01), 323-331 0040-5744 77:5<323 1990 77 214 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer