UID:
edoccha_9958127560502883
Umfang:
1 online resource (351 p.)
ISBN:
1-280-63042-6
,
9786610630424
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0-08-046171-9
Serie:
Advances in quantum chemistry ; 50
Inhalt:
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics on the use of quantum mechanical methods to calculate mole
Anmerkung:
Description based upon print version of record.
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Contents; Contributors; Preface; Jan Linderberg, Scientist, Teacher, Friend; Introduction; The scientist; The teacher; The friend and travel companion; Acknowledgements; Poul Jørgensen and His Science; Introduction; The career; Scientific milestones; E.S. Nielsen, P. Jørgensen and J. Oddershede: Transition moments and dynamic polarizabilities of a second-order polarization propagator approach, J. Chem. Phys. 73 (1980) 6238-130 citations; E. Dalgaard and P. Jørgensen: Optimization of orbitals for multiconfigurational reference states, J. Chem. Phys. 69 (1978) 3833-154 citations
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P. Jørgensen and J. Simons: Ab initio analytical gradients and Hessians, J. Chem. Phys. 79 (1983) 334-106 citationsJ. Olsen and P. Jørgensen: Linear and non-linear response functions for an exact state and for a MCSCF state, J. Chem. Phys. 82 (1985) 3225-295 citations; H. Koch and P. Jørgensen: Coupled cluster response functions, J. Chem. Phys. 93 (1990) 3333-211 citations; T. Helgaker and P. Jørgensen: An electronic Hamiltonian for origin independent calculation of magnetic properties, J. Chem. Phys. 95 (1991) 2595-66 citations
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J. Olsen, O. Christiansen, H. Koch and P. Jørgensen: Surprising cases of divergent behaviour in Møller-Plesset perturbation theory, J. Chem. Phys. 105 (1996) 5082-66 citationsA. Halkier, H. Koch, P. Jørgensen, O. Christiansen, I.B. Nielsen and T. Helgaker: A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models, Theor. Chim. Acta 97 (1997) 150-78 citations; Concluding remarks; Acknowledgements; Multi-Photon Absorption of Molecules; Introduction; Multi-photon cross-sections; Macroscopic approach; Microscopic approach; Three-photon absorption
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Response functionsFew-states models; Two-photon absorption; Three-photon absorption; Validity of few-states models; Three-dimensional systems; Comparison between DFT and ab initio results; Conclusion; Acknowledgements; References; Two-Bond Spin-Spin Coupling Constants (2hJX-Y) Across X-H-Y Hydrogen Bonds: Some Fundamental Questions; Introduction; Methods; Results and discussion; Prediction of the signs of two-bond spin-spin coupling constants (2hJX-Y) across hydrogen bonds; Factors that determine the signs of reduced two-bond coupling constants
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Two-bond coupling constants and hydrogen bond covalencyRole of the proton in coupling across hydrogen bonds; Conclusions; Acknowledgements; References; Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2); Introduction; Relation between CC2 and the CIS(D) and ADC(2) models; Intersections of excited states in coupled-cluster response theory; Implementation of analytic excited state gradients for ADC(2) and CIS(D); The relaxed excited state Lagrange function; The effective orbital-relaxed one- and two-particle density matrices
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Performance of correlated second-order methods for excited state structures and vibrational frequencies
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English
Weitere Ausg.:
ISBN 0-12-034850-0
Sprache:
Englisch
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