A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3.

A benchmark set of 28 medium-sized organic molecules is assembled that covers the most important classes of chromophores including polyenes and other unsaturated aliphatic compounds, aromatic hydrocarbons, heterocycles, carbonyl compounds, and nucleobases. Vertical excitation energies and one-electron properties are computed for the valence excited states of these molecules using both multiconf...

Molecular excited states: accurate calculation of relative energies and electronic coupling between charge transfer and non-charge transfer states.

We show for a series of six small donor-acceptor dyads that the energy difference between non-charge transfer (non-CT) and charge transfer (CT) excited states, as well as the squares of the electronic couplings between these states, can be predicted from first-principles using variational orbital adapted configuration interaction singles (VOA-CIS) theory. VOA-CIS correctly predicts the observed...

‏‎a comparative study of language learning strategies employmed by bilinguals and monolinguals with reference to attitudes and motivation‎‏

هدف از این تحقیق بررسی برخی عوامل ادراکی واحساسی یعنی استفاده از شیوه های یادگیری زبان ، انگیزه ها ونگرش نسبت به زبان انگلیسی در رابطه با زمینه زبانی زبان آموزان می باشد. هدف بررسی این نکته بود که آیا اختلافی چشمگیر میان زبان آموزان دو زبانه و تک زبانه در میزان استفاده از شیوه های یادگیری زبان ، انگیزه ها نگرش و سطح مهارت زبانی وجود دارد. همچنین سعی شد تا بهترین و موثرترین عوامل پیش بینی کننده ...

Highly polarizable singlet excited States of alkenes.

Energies of low-lying excited states of linear polyenes.

Room temperature absorption and emission spectra of the all-trans isomers of decatetraene, dodecapentaene, tetradecahexaene, and hexadecaheptaene have been obtained in a series of nonpolar solvents. The resolved vibronic features in the optical spectra of these model systems allow the accurate determination of S(0) (1(1)A(g)(-)) --> S(2) (1(1)B(u)(+)) and S(1) (2(1)A(g)(-)) --> S(0) (1(1)A(g)(-...