Meissner, Holger and Steinborn, E. O. (1998) Calculation of the (1)A(1)-B-3(1) separation of CH2 and the ground state (1)Sigma(+)(g) potential curve of Be-2 utilizing the generalized Bloch equation. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 433 (1-3). pp. 119-129. ISSN 0166-1280
Full text not available from this repository. (Request a copy)Abstract
Recently, we proposed an iteration method for solving the eigenvalue problem of the time-independent Schrodinger equation [H. Meissner, E.O. Steinborn, Int. J. Quantum Chem., 61 (1997) 777]. The wave function expansion coefficients (WECs) are matrix elements of the wave operator. They are determined iteratively by utilizing a reference space, the concept of an effective Hamiltonian (in general), and the generalized Bloch equation. Here, in order to test the WEC iteration method, we use a special variant of this iteration method to calculate the (1)A(1) - B-3(1) energy splitting of CH2 and the ground state (1)Sigma(g)(+) potential energy surface of the van der Waals' molecule Be-2. This special variant leads to good results when compared with CI and CC calculations. (C) 1998 Published by Elsevier Science B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | COUPLED-CLUSTER METHOD; LARGE BASIS-SETS; PERTURBATION-THEORY; ELECTRONIC-STRUCTURE; MODEL-SPACE; SINGLET; ENERGY; CI; METHYLENE; SURFACE; Be-2 potential energy surface; CH2 singlet-triplet separation; generalized Bloch equation; reference space |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 16 Feb 2023 10:56 |
| Last Modified: | 16 Feb 2023 10:56 |
| URI: | https://pred.uni-regensburg.de/id/eprint/49673 |
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