H ^ = 1 2 <munderover> ∑ i = 1 3 N − 6 </munderover> ω i ( p ^ i 2 + q ^ i 2 ) + 1 6 ∑ i j k ϕ i j k q i q j q k + 1 24 ∑ i j k l ϕ i j k l q i q j q k q l
H ^
ϕ i j k l
ϕ i j k
p ^
q ^
quantum Hamiltonian (normal mode, anharmonic)
quantum-mechanical represention of molecular normal modes of vibration beyond the harmonic approximation