A Non-Born–Oppenheimer Self-consistent Field Method |
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| Authors: | Balakrishnan Viswanathan Christopher J Barden Russell J Boyd |
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| Institution: | (1) Department of Chemistry, Dalhousie University, Halifax, NS, Canada, B3H 4J3;(2) Present address: Research School of Chemistry, Australian National University, Canberra, ACT, 0200, Australia |
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| Abstract: | This communication outlines the development of a novel method for the ab initio computation of molecular systems wherein the Born–Oppenheimer approximation is not invoked. In the current method, a common
Hamiltonian is employed to operate on the electrons and nuclei simultaneously. In addition, an inseparable wavefunction is
generated to describe the non-Born–Oppenheimer behaviour. The physical implications of the new method are discussed. |
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| Keywords: | Born– Oppenheimer approximation self-consistent field nuclear wavefunction |
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