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An ab initio study of the low-lying electronic states of YO2 and Franck-Condon simulation of the first photodetachment band of YO2

Lee, Edmond P.F., Dyke, John M., Mok, Daniel K.W. and Chau, Foo-tim (2008) An ab initio study of the low-lying electronic states of YO2 and Franck-Condon simulation of the first photodetachment band of YO2 Journal of Physical Chemistry A, 112, (19), pp. 4511-4520. (doi:10.1021/jp711948r).

Record type: Article

Abstract

A variety of density functional theory and ab initio methods, including B3LYP, B98, BP86, CASSCF, CASSCF/RS2, CASSCF/MRCI, BD, BD(T), and CCSD(T), with ECP basis sets of up to the quintuple-zeta quality for Y, have been employed to study the X?2B2 state of YO2 and the X?1A1 state of YO2?. Providing that the Y 4s24p6 outer-core electrons are included in the correlation treatment, the RCCSD(T) method gives the most consistent results and is concluded to be the most reliable and practical computational method for YO2 and YO2?. In addition, RCCSD(T) potential energy functions (PEFs) of the X?2B2 state of YO2 and the X?1A1 state of YO2? were computed, employing the ECP28MDF_aug-cc-pwCVTZ and aug-cc-pVTZ basis sets for Y and O, respectively. Franck?Condon factors, which include allowance for Duschinsky rotation and anharmonicity, were calculated using the computed RCCSD(T) PEFs and were used to simulate the first photodetachment band of YO2?. The simulated spectrum matches very well with the corresponding experimental 355 nm photodetachment spectrum of Wu, H.; Wang, L.-S. J. Phys. Chem. A 1998, 102, 9129, confirming the reliability of the RCCSD(T) PEFs used. Further calculations on low-lying electronic states of YO2 gave Te's and Tvert's of the A?2A1, B?2B1, and C?2A2 states of YO2, as well as EAs and VDEs to these states from the X?1A1 state of YO2?. On the basis of the ab initio VDEs obtained in the present study, previous assignments of the second and third photodetachment bands of YO2? have been revised.

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Published date: 18 April 2008
Keywords: energy, photoelectron-spectroscopy, resolution, hartree-fock, perturbation-theory, multireference, reference wave-functions, quadratic configuration-interaction, transition-elements, cluster, yttrium-oxide

Identifiers

Local EPrints ID: 54470
URI: http://eprints.soton.ac.uk/id/eprint/54470
ISSN: 1089-5639
PURE UUID: f1276925-5514-4130-8ff9-e5706590c905
ORCID for John M. Dyke: ORCID iD orcid.org/0000-0002-9808-303X

Catalogue record

Date deposited: 19 Aug 2008
Last modified: 17 Jul 2017 14:35

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Contributors

Author: Edmond P.F. Lee
Author: John M. Dyke ORCID iD
Author: Daniel K.W. Mok
Author: Foo-tim Chau

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