We want to obtain mass-weighted coordinate by Z-matrix coordinate.We want to calculate the tunneling probability by mass-weighted coordinate. Then, how to calculate it?
We want to obtain mass-weighted coordinate by Z-matrix coordinate.We want to calculate the tunneling probability by mass-weighted coordinate. Then, how to calculate it?
These should be Cartesian displacements from the initial structure (x_i - x_i^0, for i=1,…,3*NAtoms), then weighted by the sqrt(mass) as you’ve indicated: q_i = sqrt(m_i) * (x_i - x_i^0).
Original X0 Y0 Z0 is as follows:
O 1.20343100 1.30607900 0.00833300
O -1.21511700 1.24204400 -0.02704000
O -1.95089800 -1.22184500 0.00615000
O 1.91598000 -1.25136200 0.03130500
H -0.08762100 1.29622200 -0.02556400
H 1.64046500 1.88221900 -0.63702500
H -1.53414700 0.27408800 -0.03448400
H -1.59329300 1.69512400 0.74534600
H 2.38504100 -1.54071800 0.82842900
H -1.30706000 -1.94327300 0.04953500
H 1.59616600 0.38981500 -0.04370300
H 2.36437800 -1.68795900 -0.70808600
H -2.72430500 -1.55448800 -0.47198800
The last X Y Z is as follows:
O 1.18427700 1.19135800 -0.10932000
O -1.20616000 1.17407100 0.11612200
O -2.31061600 -1.16967000 -0.10920400
O 2.33275000 -1.13370100 0.10267000
H -0.01225500 1.15167500 0.00192900
H 1.48597100 1.69400100 -0.88221400
H -1.66233200 0.27473600 0.08243700
H -1.51092900 1.66503700 0.89525700
H 3.03110800 -1.25409000 0.76202100
H -2.51819100 -1.77541000 0.61631300
H 1.65623400 0.30021100 -0.08005000
H 2.52526700 -1.74629400 -0.62096300
H -2.99886900 -1.29477800 -0.77896900
Each atomic masses are as follows:
Atom 1 has atomic number 8 and mass 15.99491
Atom 2 has atomic number 8 and mass 15.99491
Atom 3 has atomic number 8 and mass 15.99491
Atom 4 has atomic number 8 and mass 15.99491
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 1 and mass 1.00783
Atom 7 has atomic number 1 and mass 1.00783
Atom 8 has atomic number 1 and mass 1.00783
Atom 9 has atomic number 1 and mass 1.00783
Atom 10 has atomic number 1 and mass 1.00783
Atom 11 has atomic number 1 and mass 1.00783
Atom 12 has atomic number 1 and mass 1.00783
Atom 13 has atomic number 1 and mass 1.00783
mass-weighted coordinate should be 10.44145.
But how to obtain this value?
First,
Second,
Then,
Last,
But, this value is not correct.Waiting for your help.