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- W1503438215 abstract "This chapter discusses a series of electronic spectral calculations using non-empirical configuration interaction (CI) techniques. The chapter examines the degree to which such ab initio CI methods are capable of effecting a satisfactory representation on both grounds and excited states of various polyatomic molecules, as measured in large part by the success of such treatments in describing basic features of the electronic spectra of the systems considered, including the energy locations of observed transitions and the values of the corresponding oscillator strengths. The chapter explores the success of the self-consistent field (SCF) method in giving relatively accurate determinations of the stability orderings of various excited states that can be judged from a number of examples given for formaldehyde, thioformaldehyde, ethylene, and water, respectively. The family of molecules with twelve valence electrons, including such species as molecular oxygen, ethylene, and formaldehyde in the area of spectra calculations is discussed. A discussion of the error limits involved in the quantitative aspects of this work is also given, along with a somewhat more qualitative interpretation of the calculated results as they pertain to the general description of the electronic spectra of the molecular systems." @default.
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- W1503438215 date "1975-01-01" @default.
- W1503438215 modified "2023-09-29" @default.
- W1503438215 title "A Series of Electronic Spectral Calculations Using Nonempirical CL Techniques" @default.
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- W1503438215 doi "https://doi.org/10.1016/s0065-3276(08)60039-8" @default.
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