Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
β Scribed by Dreuw, Andreas; Head-Gordon, Martin
- Book ID
- 111655492
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 478 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0009-2665
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π SIMILAR VOLUMES
Results from pseudopotential calculations on S-hydroxyindole, tryptamine, 5-hydroxytryptamine, 6-hydroxytryptamine and the imidazolium cation are compared to full ab-initio calculations. The localization of all molecular orbitals is found to be identical with the two methods. Orbital energies from t
Rcccivcd 6 Scptcmber 1976 ST0 4G calculations arc carried out on methane in both tetrahcdrd and l&n-Teller dIstorted Czv and Czv symmctcies. Large incrcascs in Cl1 bond lengths are prcdictcd in al! states, and the r B1 state in Czv symmetry is prcdictcd to dissociate to \* B1 mcthylcne and 'Ai Hz wi
Ab initio MRCI electronic dipole transition moments were calculated for the singlet and triplet molecular states contributing to free-free and free-bound absorption in the far wings of the Lyman β£ and Lyman β€ lines of hydrogen atom perturbed by another hydrogen atom in its ground state. Results are
Ab initio CI electronic dipole transition moments have been calculated for the transitions between singlet states of the hydrogen molecule correlating asymptotically with HΓ°nlΓ ΓΎ HΓ°1sΓ (n ΒΌ 1; 2; 3). The investigated singlet-singlet transitions include the 30 Γ°n ΒΌ 3Γ inter-Rydberg transitions and th