𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Pertubation theory for degenerate excited states of molecules in the density-matrix method

✍ Scribed by M. N. Adamov; Yu. B. Malykhanov

Publisher
SP MAIK Nauka/Interperiodica
Year
1983
Tongue
English
Weight
372 KB
Volume
23
Category
Article
ISSN
0022-4766

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Density functional calculations with con
Density functional calculations with configuration interaction for the excited states of molecules
✍ Stefan Grimme 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 710 KB

Configuration interaction (CI) calculations restricted to single excitations with respect to a closed-shell ground state determinant have been performed using modified CI-Hamiltonian matrix elements. Shifted molecular-orbital (MO) eigenvalues from Kohn-Sham density functional theory (DVI') are used

Prediction of spectroscopic constants fo
Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory
✍ Chantal T. Falzon; Delano P. Chong; Feng Wang 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 544 KB

## Abstract Spectroscopic constants of the ground and next seven low‐lying excited states of diatomic molecules CO, N~2~, P~2~, and ScF were computed using the density functional theory SAOP/ATZP model, in conjunction with time‐dependent density functional theory (TD‐DFT) and a recently developed S

Comparison of several expansions in the
Comparison of several expansions in the calculation of static electric dipole π polarizability of conjugated molecules by pertubation theory. The ground and the first excited singlet states
✍ P. Matzke; O. Chacon; E. Sanhueza; M. Trsic 📂 Article 📅 1972 🏛 John Wiley and Sons 🌐 English ⚖ 273 KB

## Abstract Ground and excited singlet state dipole electric π polarizabilities of a set of conjugated molecules are calculated. Second order perturbation theory is used in the Epstein–Nesbet and Möller–Plesset versions. Hückel and SCF‐LCAO‐MO are used alternatively as a basis. The Möller–Plesset–S

Total characterisation of the excited-st
Total characterisation of the excited-state density matrix in laser fluorescence experiments
✍ A.J. Bain; A.J. McCaffery 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 202 KB

The axial symmeuy of the tensor density matrix elements created by the absorption of linearly polarised radiation is demonstrated. It is shown thar a full determination of the state multipoles of ;1 polarised array ir poz.siblc using 2 single cperimcntal geometry Laser excitation OF molecules invari

Application of the two-body density matr
Application of the two-body density matrix of the ground state for calculations of some excited states
✍ M. Rosina 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 246 KB

## Abstract It is pointed out that the density matrices of the ground state contain valuable information concerning the calculation of particle‐hole excited states. As an illustration, results on the nuclei ^16^O, ^20^Ne, and ^28^Si are presented, using small model spaces.

Application of the dressed time-dependen
Application of the dressed time-dependent density functional theory for the excited states of linear polyenes
✍ Grzegorz Mazur; Radosław Włodarczyk 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 94 KB

## Abstract Dressed Time‐Dependent Density Functional Theory (Maitra et al., J Chem Phys 2004, 120, 5932) is applied to selected linear polyenes. Limits of validity of the approximation are briefly discussed. The implementation strategy is described. Results for the 2^1^__B__~__u__~ and 2^1^__A__~_