MO theory of isotope symmetry breaking in HDO and HD
作者： Cristina P. Gonçalves , José R. Mohallem
DOI: 10.1016/J.CPLETT.2003.09.054
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摘要: We report molecular orbital Hartree–Fock and post-Hartree–Fock adiabatic calculations of HDO HD, so that the isotope effect is accounted for. The symmetry breaking predicted for first time. shift states HD converging to n=2 separated atom level obtained exactly. Mulliken population analysis illustrates phenomena, from D∞h C∞v in C2v C1 HDO.
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