The vertical and adiabatic excitation energies between the ground and lowest two triplet states of acrolein were studied using ab initio correlated wavefunctions. A double zeta basis set was used in the configuration interaction calculations and each configuration expansion included about 6000 deter
The T3 (π, π) State of acridine
✍ Scribed by N. Periasamy
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 359 KB
- Volume
- 99
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The O-O band maGmum of the transition T3(n, r*) .-T1 (n, n*) of acridine occurs at = 10200 + 20 cm-' in inert (nhcxme. benzene. Ccl& at 10220 2 20 cm -I in polar (acetonitrile) and St 10170 i 50 cm-1 in hydrogen-bonding, (methanol, 2propanol and alkaline lvater) solsents. Based on the solvent-independent energy of Tl(n, n*). the Ts(a, n*) state of acridine is estimated at 26050 k 50 cm-' in all the solvents.
📜 SIMILAR VOLUMES
There have been several papers published recently which differ significantly on the energy and nature of the 1 A, T-W.\* state of formaldehyde. Buenker and Peyerimhoff [l] using a basis set without diffuse orbitals obtained an.excitation ener,g of 11.72 eV. In this calculation the T-W\_\* state appe
The rate constants for S1 -T intersystem crossing have been deWmined for rigid glass solutions of phenant!!ne and 9,lOdiazaphenanthrene at the temperature of boiling nitroger;. For phenanthrene intersystem crossing path is Sl(n,n\*) -T(~.z\*) where kiscw~ found to be (4.8 + 1) X 106.sec:1. For 9,Khi
For formaldehyde, the C -0 stretch potential of '(T, r\*) crosses all 'A, Rydberg \r, r\* + 2 system to these Rydberg states. For thioformaldehyde, the situation is similar but a shift in the potentials allows for direct observation of '(r, T \* ) . In its ' ( T , T \* ) state, H,CO is planar, havin
It is shown that the excited singlet ($8 o --) state (v) of planar ethylene in both the Llarkee-Fdck zn& z-electron configuration interaction descriptions is quite diffuse. The extent of the F-orbital in the ii-direction as measured by (22) is 42 a$ in the V state as compared to 2.7 a; in the corres