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

The Journal of Physical Chemistry. a
Edmond P F LeeFoo-Tim Chau

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(2)B2 state of YO2 and the X(1)A1 state of YO2(-). Providing that the Y 4s(2)4p(6) 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(2)B2 state of YO2 and the X(1)A1 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 g...Continue Reading

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
Sep 28, 2004·The Journal of Chemical Physics·Andreas OsterwalderDaniel M Neumark
Oct 7, 2005·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Foo-tim ChauJohn M Dyke
Apr 7, 2007·The Journal of Chemical Physics·Kirk A PetersonHermann Stoll

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Citations

Jul 5, 2013·The Journal of Chemical Physics·Daniel K W MokJohn M Dyke
Jul 17, 2008·Journal of Computational Chemistry·Edmond P F LeeJohn M Dyke
Dec 9, 2008·Physical Chemistry Chemical Physics : PCCP·Daniel K W MokJohn M Dyke
Sep 2, 2009·The Journal of Physical Chemistry. a·Yu GongMingfei Zhou
Mar 10, 2009·Journal of Chemical Theory and Computation·J Grant Hill, James A Platts

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