Molecular applications of coupled-cluster-based linear response theory: Inner and outer valence ionization potentials of nitrogen and water
作者： Saroj K. Mukhopadhyay , Dhiman Sinha , M. Durga Prasad , Debashis Mukherjee
DOI: 10.1016/0009-2614(85)80279-7
关键词:
摘要: Abstract We report the first ab initio molecular applications of our recently formulated linear response theory in coupled-cluster framework for calculating inner and outer valence ionization potentials (IPs). The model utilizes representation ground state Ψ gr calculates as it is subjected to coupling a photon field frequency ω which destroys an electron. poles function provide IPs. Applications H 2 O N show encouraging results.
harvard.edu
elsevier.com
sci-hub.se 参考文章(39)
Y. Öhrn, G. Born, Molecular Electron Propagator Theory and Calculations Advances in Quantum Chemistry. ,vol. 13, pp. 1- 88 ,(1981) , 10.1016/S0065-3276(08)60291-9
S.S.Z. Adnan, S. Bhattacharya, D. Mukherjee, Application of linear response function theory in a coupled-cluster framework Molecular Physics. ,vol. 39, pp. 519- 524 ,(1980) , 10.1080/00268978000100421
Jens Oddershede, Polarization Propagator Calculations Advances in Quantum Chemistry. ,vol. 11, pp. 275- 352 ,(1978) , 10.1016/S0065-3276(08)60240-3
S.S.Z. Aadnan, S. Bhattacharyya, D. Mukherjee, Application of a spin-adapted coupled-cluster based linear response theory Chemical Physics Letters. ,vol. 85, pp. 204- 211 ,(1982) , 10.1016/0009-2614(82)80333-3
J. Paldus, J. čížek, Time-Independent Diagrammatic Approach to Perturbation Theory of Fermion Systems Advances in Quantum Chemistry. ,vol. 9, pp. 105- 197 ,(1975) , 10.1016/S0065-3276(08)60040-4
Werner Kutzelnigg, Sigurd Koch, Quantum chemistry in Fock space. II. Effective Hamiltonians in Fock space The Journal of Chemical Physics. ,vol. 79, pp. 4315- 4335 ,(1983) , 10.1063/1.446313
Isaiah Shavitt, Lynn T. Redmon, Quasidegenerate perturbation theories. A canonical van Vleck formalism and its relationship to other approaches Journal of Chemical Physics. ,vol. 73, pp. 5711- 5717 ,(1980) , 10.1063/1.440050
K. Hirao, Direct cluster expansion method. Application to glyoxal The Journal of Chemical Physics. ,vol. 79, pp. 5000- 5010 ,(1983) , 10.1063/1.445594
K. Hirao, H. Nakatsuji, A generalization of the Davidson's method to large nonsymmetric eigenvalue problems Journal of Computational Physics. ,vol. 45, pp. 246- 254 ,(1982) , 10.1016/0021-9991(82)90119-X
N. Nakatsuji, Cluster expansion of the wavefunction. Excited states Chemical Physics Letters. ,vol. 59, pp. 362- 364 ,(1978) , 10.1016/0009-2614(78)89113-1