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Ab initio rovibrational spectra of [image omitted], BeHD2+ and [image omitted].
- Source :
-
Molecular Physics . 10/10/2007, Vol. 105 Issue 19-22, p2527-2539. 13p. 5 Charts, 4 Graphs. - Publication Year :
- 2007
-
Abstract
- An IC-MRCI ansatz has been used in conjunction with augmented quadruple-ΞΆ basis sets to construct an 89-point potential energy surface of the ground electronic state of [image omitted]. The equilibrium structure was predicted to be of C2v symmetry, possessing Be-H bond lengths of 1.609 Å and a H-Be-H bond angle of 29.4°. A rational Padé analytical function was fitted to the discrete IC-MRCI grid yielding a [image omitted] value of 5.20 cm-1. It was embedded in the t-coordinate Eckart-Watson Hamiltonian to calculate vibrational and rovibrational wave functions. For the vibrational ground state, the vibration-averaged bond lengths and angle were 1.647 Å and 29.2°, respectively. An embedded analytical IC-MRCI dipole moment function fitted to 73 discrete points was transformed to the space-fixed frame. Rovibrational radiative properties were calculated using this surface in conjunction with a novel integration scheme. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00268976
- Volume :
- 105
- Issue :
- 19-22
- Database :
- Academic Search Index
- Journal :
- Molecular Physics
- Publication Type :
- Academic Journal
- Accession number :
- 27950077
- Full Text :
- https://doi.org/10.1080/00268970701551872