A quantum-mechanical discussion of the bifluoride ion

Chemistry and Biology

Karplus, Martin ; Pauling, Linus

University:California Institute of Technology

Department:Chemistry and Chemical Engineering

关键词: Chemistry and Biology;   

Others  :  https://thesis.library.caltech.edu/44/1/Karplus_m_1954.pdf

美国|英语

来源: Caltech THESIS

【 摘 要 】

NOTE: Text or symbols not renderable in plain ASCII are indicated by [...]. Abstract is included in .pdf document.The variation method for obtaining approximate solutions to the Schrodinger equation is examined. It is demonstrated that one-electron orbitals can to employed in the construction of a convergent variation function. As special cases of the one-electron approach, the valence bond and molecular orbital methods are discused and compared.Variation functions containing only a few terms are known to lead to incorrect results. The reasons for this failure are discussed. A semi-theoretical apnroach, which corrects some of the failings, is developed and tested on HF. Results in good agreement with experimental determinations of the energy and dipole moment are obtained. Application of the method to [...] leads to a value of 36.5 kcal for the energy of the reaction [...]. Calculation of the [...] wave funtion shows that the completely ionic structure ([...]) makes the largest contribution.