Semiclassical energies of low-lying states of one-electron diatomics
作者： Emily Jane Buehler , Erin E Gooch , Jennifer L Dial , Stephen K Knudson
DOI: 10.1016/S0301-0104(00)00006-9
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摘要: Abstract Primitive semiclassical (PSC) calculations of the electronic, potential and kinetic energies are carried out for several low-lying states homonuclear heteronuclear one-electron diatomic molecules in fixed nucleus approximation. The results fair agreement with quantum values, particular reproducing all trends. We point limitations method describing important features. PSC approach provides a specific interpretation bonding molecules, emphasize importance tunneling.
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A Carrington, I R McNab, C A Montgomerie, Spectroscopy of the hydrogen molecular ion Journal of Physics B. ,vol. 22, pp. 3551- 3586 ,(1989) , 10.1088/0953-4075/22/22/006
M. J. Feinberg, Klaus Ruedenberg, Paradoxical Role of the Kinetic‐Energy Operator in the Formation of the Covalent Bond Journal of Chemical Physics. ,vol. 54, pp. 1495- 1511 ,(1971) , 10.1063/1.1675044
A. C. Hurley, Analysis of the covalent bond: One center floating functions for the hydrogen molecule ion International Journal of Quantum Chemistry. ,vol. 22, pp. 241- 251 ,(1982) , 10.1002/QUA.560220203
Wave Functions of the Hydrogen Molecular Ion Philosophical Transactions of the Royal Society A. ,vol. 246, pp. 215- 240 ,(1953) , 10.1098/RSTA.1953.0014
Roger L. DeKock, Potential Energy Sufficient for Atoms (the author's reply 2) Journal of Chemical Education. ,vol. 76, pp. 605- ,(1999) , 10.1021/ED076P605.3
Petri Pajunen, H2 + as a tunnelling problem; application of first-order and third-order JWKB approximation Molecular Physics. ,vol. 43, pp. 753- 771 ,(1981) , 10.1080/00268978100101671
George B. Bacskay, Jeffrey R. Reimers, Sture Nordholm, The Mechanism of Covalent Bonding Journal of Chemical Education. ,vol. 74, pp. 1494- 1502 ,(1997) , 10.1021/ED074P1494
Stephen K. Knudson, Ian C. Palmer, Semiclassical electronic eigenvalues for charge asymmetric one-electron diatomic molecules: general method and sigma states Chemical Physics. ,vol. 224, pp. 1- 18 ,(1997) , 10.1016/S0301-0104(97)00226-7
Michael P. Strand, William P. Reinhardta), Semiclassical quantization of the low lying electronic states of H2 Journal of Chemical Physics. ,vol. 70, pp. 3812- 3827 ,(1979) , 10.1063/1.437932
Inés Samengo, Classical momentum distributions of Rydberg states Physical Review A. ,vol. 58, pp. 2767- 2776 ,(1998) , 10.1103/PHYSREVA.58.2767