Calculation of the separation of CH2 and the ground state potential curve of Be2 utilizing the generalized Bloch equation
作者： H. Meißner , E.O. Steinborn
DOI: 10.1016/S0166-1280(98)00018-9
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摘要: Abstract Recently, we proposed an iteration method for solving the eigenvalue problem of time-independent Schrodinger equation [H. Meisner, E.O. Steinborn, Int. J. Quantum Chem., 61 (1997) 777]. The wave function expansion coefficients (WECs) are matrix elements operator. They determined iteratively by utilizing a reference space, concept effective Hamiltonian (in general), and generalized Bloch equation. Here, in order to test WEC method, use special variant this calculate 1 A − 3 B energy splitting CH2 ground state Σ + g potential surface van der Waals' molecule Be2. This leads good results when compared with CI CC calculations.
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sci-hub.se 参考文章(50)
J. A. Pople, R. K. Nesbet, Self‐Consistent Orbitals for Radicals The Journal of Chemical Physics. ,vol. 22, pp. 571- 572 ,(1954) , 10.1063/1.1740120
Josef Paldus, Algebraic Approach to Coupled Cluster Theory Springer, Boston, MA. pp. 207- 282 ,(1994) , 10.1007/978-1-4899-1340-1_9
I. R�eggen, J. Alml�f, Interatomic potential for theX1?+g state of Be2 International Journal of Quantum Chemistry. ,vol. 60, pp. 453- 466 ,(1996) , 10.1002/(SICI)1097-461X(1996)60:1<453::AID-QUA44>3.0.CO;2-A
Isaiah Shavitt, The Method of Configuration Interaction Springer US. pp. 189- 275 ,(1977) , 10.1007/978-1-4757-0887-5_6
Tosio Kato, Perturbation theory for linear operators ,(1966)
P. Anthony Cox, Melvyn H. Wood, The half-projected Hartree-Fock method Theoretical Chemistry Accounts. ,vol. 41, pp. 269- 278 ,(1976) , 10.1007/BF01177995
Joseph O. Hirschfelder, W. Byers Brown, Saul T. Epstein, Recent Developments in Perturbation Theory Advances in Quantum Chemistry. ,vol. 1, pp. 255- 374 ,(1964) , 10.1016/S0065-3276(08)60381-0
Clifford E. Dykstra, Henry F. Schaefer, Wilfried Meyer, Electron correlation in small metal clusters. Application of a theory of self‐consistent electron pairs to the Be4 system Journal of Chemical Physics. ,vol. 65, pp. 5141- 5146 ,(1976) , 10.1063/1.433055
Gabriel Hose, Uzi Kaldor, A General-Model-Space Diagrammatic Perturbation Theory Physica Scripta. ,vol. 21, pp. 357- 361 ,(1980) , 10.1088/0031-8949/21/3-4/019
T.T.S. Kuo, S.Y. Lee, K.F. Ratcliff, A folded-diagram expansion of the model-space effective hamiltonian Nuclear Physics A. ,vol. 176, pp. 65- 88 ,(1971) , 10.1016/0375-9474(71)90731-7