Ab initio calculations on the 1A and 1A states of HPO and Franck- Condon simulation of the single vibronic level emission spectra of HPO and DPO
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چکیده
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منابع مشابه
Ab initio calculations on the X (1)A(') and A (1)A(") states of HPO and Franck-Condon simulation of the single vibronic level emission spectra of HPO and DPO.
Minimum-energy geometries and relative electronic energies of the X (1)A(') and A (1)A(") states of HPO have been computed employing the coupled-cluster single-double plus perturbative triple excitations {RCCSD(T)} and/or complete-active-space self-consistent-field (CASSCF) multireference internally contracted configuration interaction (MRCI) methods with basis sets of up to the augmented corre...
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