Low-lying quartet electronic states of nitrogen dioxide.

Low-lying quartet electronic states of nitrogen dioxide. Research Abstract Details 

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Low-lying quartet electronic states of nitrogen dioxide. Abstract Text:

Partha P Bera,Yukio Yamaguchi,Henry F Schaefer,Partha P Bera,Yukio Yamaguchi,Henry F Schaefer,Partha P Bera,Yukio Yamaguchi,Henry F Schaefer,

The environmentally active molecule nitrogen dioxide (NO(2)) has been systematically studied using high level theoretical methods. The electronic ground state and the low-lying quartet states of NO(2) have been investigated. Single reference restricted open-shell self-consistent field (SCF), complete active space SCF (CASSCF), spin-restricted (R) and spin-unrestricted (U) configuration interaction with single and double excitations (CISD), coupled cluster with single and double excitations (CCSD), CCSD with perturbative triple excitations [CCSD(T)], and internally contracted multireference configuration interaction (ICMRCI) methods along with Dunning's correlation consistent polarized valence cc-pVXZ and augmented cc-pVXZ (where X=T,Q,5) basis sets were used in this research. At the aug-cc-pV5Z/UCCSD(T) level the classical adiabatic excitation energies (T(e) values) of the three lowest-lying quartet excited states were predicted to be 83.3 kcalmol (3.61 eV, 29 200 cm(-1)) for the a (4)A(2) state, 93.3 kcalmol (4.05 eV, 32 600 cm(-1)) for the b (4)B(2) state, and 100.8 kcalmol (4.37 eV, 35 300 cm(-1)) for the c (4)A(1) state. The quantum mechanical excitation energies (T(0) values) were determined to be 81.6 kcalmol (3.54 eV, 28 500 cm(-1)) for the a (4)A(2) state and 90.7 kcalmol (3.93 eV, 31 700 cm(-1)) for the b (4)B(2) state. The lowest quartet linear Renner-Teller (4)Pi state gives rise to the a (4)A(2) state with 112.8 degrees and the b (4)B(2) state with 124.4 degrees [angle](ONO) bond angles upon bending. The b state shows some peculiar behavior. Although CASSCF, RCISD, UCISD, RCCSD, UCCSD, and RCCSD(T) methods predicted the presence of a C(s) equilibrium geometry (a double minimum (4)A(') state), SCF, UCCSD(T), and ICMRCI wave functions predicted the C(2v) structure for the b (4)B(2) state. The importance of both dynamical and nondynamical correlation treatments for the energy difference between C(2v) and C(s) structures of b state is highlighted in this context. The c (4)A(1) state is predicted to have a very small bond angle of 85.8 degrees . Potential energy diagrams with respect to the bond angles of the ground state and four quartet states are presented.

Low-lying quartet electronic states of nitrogen dioxide. Publishing Authors By Initials

PP Bera,Y Yamaguchi,HF Schaefer,PP Bera,Y Yamaguchi,HF Schaefer,PP Bera,Y Yamaguchi,HF Schaefer,

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Low-lying quartet electronic states of nitrogen dioxide. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The Journal of chemical physics

VOLUME: 127

Page Numbers: 174303

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ISSN: 0021-9606

DAY: 7

MONTH: Nov

YEAR: 2007

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LANGUAGE: eng

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AFFILIATION: Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602-2525, USA.

Country: United States

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MEDLINETA: J Chem Phys

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