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On the Born—Oppenheimer separation and the calculation of nonradiative transition rates

✍ Scribed by K.F. Freed; W.M. Gelbart

Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
544 KB
Volume
10
Category
Article
ISSN
0009-2614

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✦ Synopsis

In this paper we discuss the dependence of calculated nonradiative transition rates on the viimnic wavefunctions chosen to describe excited molecular states. We comment on several fallacies and ambiguities in the literature and suggest a simple resolution to the problem.

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Calculation of Rotation–Vibration Energy
Calculation of Rotation–Vibration Energy Levels in Ground State C3by a Born–Oppenheimer-Type Separation of the Vibrational Motions
✍ V. špirko; Markus Mengel; Per Jensen 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 330 KB

has been used to determine effective bending potentials and reduced masses for C 3 in the lowest stretching vibrational states by performing a Born-Oppenheimer separation of the bending and stretching motions. These calculations were based on a potential energy function obtained in a least-squares f