Vibrational quasi-degenerate perturbation theory: applications to fermi resonance in CO2, H2CO, and C6H6 - Yagi, Kiyoshi; Hirata, So; Hirao, Kimihiko (Physical chemistry chemical physics : PCCP, 2008)
Keywords: Absorption; Benzene - analysis; Carbon Dioxide - analysis; Chemistry; Chemistry, Physical - methods; Computer Simulation; Exact sciences and technology; Formaldehyde - analysis; General and physical chemistry; Models, Statistical; Molecular Structure; Spectrophotometry - methods; Perturbation theory; Vibrational interaction; Correlation; Mode coupling; Reference; Wave function; Infrared absorption; Theoretical study; Configuration interaction; Algorithm; Perturbation method; Dynamics; Frequency; Resonance; SCF calculations