Electronic structure and vertical excitation spectrum of methylene amidogen CH2N

✍ Scribed by George F. Adams; David R. Yarkony; Rodney J. Bartlett; George D. Purvis

• Book ID: 104580886
• Publisher: John Wiley and Sons
• Year: 1983
• Tongue: English
• Weight: 502 KB
• Volume: 23
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560230212

✦ Synopsis

Abstract

Ab initio electronic structure calculations are reported for five electronic states of the methylene amidogen radical. Structure parameters for the ground electronic state are predicted by RHF and D‐MBPT (4) calculations. Vertical excitation energies were determined using four different theoretical chemical models: complete active space (CAS) MCSCF, CAS/MCSCF plus singles and doubles Cl, fourth‐order many‐body perturbation theory SDQ‐MBPT(4), and coupled‐cluster theory.