Harmonic bonds: U(r) = k(r – r0 )2/2 | |||||
Bonds O – H |
k 300 |
r0 1.724 |
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Valence angles: U(θ) = k(θ – θ0 )2/2 | |||||
Bonds O-P-O P-O-C C-O-C N-C-N N-C-C N-C-H C-N-C |
k 100.33 106.70 106.70 133.33 133.33 133.33 133.33 |
θ0 93.300 104.510 104.510 120.000 120.000 120.000 120.000 |
Bonds C-N*-C C-N-H O-C-H H-C-H O-C-C H-C-C C-C-C |
k 109.00 109.00 112.50 112.50 112.50 112.50 112.50 |
θ0 106.700 106.700 109.471 109.471 109.471 109.471 109.471 |
Dihedral angles: U(φ) = A[1+cos(mφ – δ)] | |||||
Bonds P-O-C-H P-O-C-C C-O-C-H C-O-C-N C-O-C-C C-O-P-O C-N-C-C N-C-C-O N-C-C-N C-C-C-O C-C-C-N C-N-C-N H-C-N-C N-C-N-C N-C-C-H N-C-C-C H-C-C-H H-C-C-C |
A 0.3333 0.3333 0.3333 0.3333 0.3333 0.5000 2.5000 2.5000 2.5000 2.5000 2.5000 2.5000 11.250 11.250 5.6250 5.6250 5.6250 5.6250 |
δ 0 0 0 0 0 0 180 180 180 180 180 180 180 180 180 180 180 180 |
m 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 |