| dc.contributor.author | Chu, Shih-I | |
| dc.contributor.author | Yoshimine, M. | |
| dc.contributor.author | Liu, B. | |
| dc.date.accessioned | 2014-11-21T17:41:07Z | |
| dc.date.available | 2014-11-21T17:41:07Z | |
| dc.date.issued | 1974-08-22 | |
| dc.identifier.citation | Chu, Shih-I., Yoshimine, M., Liu, B. "Ab initio study of the X 2Π and A 2Σ+ states of OH. I. Potential curves and properties." The Journal of Chemical Physics 61, 5389 (1974); http://dx.doi.org/10.1063/1.1681891. | |
| dc.identifier.uri | http://hdl.handle.net/1808/15829 | |
| dc.description | This is the published version, also available here: http://dx.doi.org/10.1063/1.1681891 | |
| dc.description.abstract | Accurate ab initio CI potential curves and molecular properties are presented for the X 2Π and A 2Σ+ states of OH. Results with known experimental values in parentheses are Re (X 2Π) = 1.841(1.834) bohr, Re (A 2Σ+) = 1.906(1.913) bohr, De (X 2Π) = 4.43(4.63) eV, De (A 2Σ+) = 2.29(2.53) eV, μ(OH,X 2Π,ν=0) = 1.634(1.668) D, and μ(OD,A 2Σ+,ν=0) = 1.861(1.72±0.10) D. Spectroscopic constants calculated from the theoretical potential curves are in satisfactory agreement with experimental results. Other molecular properties studied include quadrupole moments and the electric field gradient at the nuclei. | |
| dc.publisher | AIP Publishing | |
| dc.subject | General molecular properties | |
| dc.subject | Spectral properties | |
| dc.subject | Ab initio calculations | |
| dc.subject | Electric fields | |
| dc.subject | Molecular spectroscopy | |
| dc.title | Ab initio study of the X 2Π and A 2Σ+ states of OH. I. Potential curves and properties | |
| dc.type | Article | |
| kusw.kuauthor | Chu, Shih-I | |
| kusw.kudepartment | Chemistry | |
| kusw.oastatus | na | |
| dc.identifier.doi | 10.1063/1.1681891 | |
| kusw.oaversion | Scholarly/refereed, publisher version | |
| kusw.oapolicy | This item does not meet KU Open Access policy criteria. | |
| dc.rights.accessrights | openAccess | |
