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
A method for the calculation of transition moments between electronic states of molecules using a different one-electron basis set for each state
β Scribed by G. Theodorakopoulos; I. D. Petsalakis; C. A. Nicolaides
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 360 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
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
The geometry of the ground states of the isomers and transition state for the systems HCN \* HNC and BCN + BNC have been investigated using a wide variety of basis sets, both at the self-consistentfield (SCF) level and including correlation at the second-, and third-order MBller-Plesset (MP2 and MP3
Some comments are made on the paper entitled "Exnted state dipole moments of some monosubstltuted benzenes from the solvent effect on electromc absorption spectra" by PRABHUMIRASHI et al (Spectrochtm Acto 39A. 663,1983) and a new method, which has been tested on some molecules and found satisfactory