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Development of anharmonic vibrational structure theory using backflow transformation
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NSTL
Elsevier
A backflow (BF) transformation was applied to a vibrational self-consistent field wavefunction, which is the mean-field approximation in an anharmonic vibrational structure theory. We tested its effectiveness on the H2O molecule using quantum Monte Carlo method. Each normal mode coordinate was transformed into collective coordinates using the correlation function depending on whole coordinates. The vibrational frequencies with the BF transformation reasonably agree with the vibrational configuration interaction (VCI) results. The vibrational probability density to which the BF transformation was applied was also consistent with the VCI results and showed that the BF transformation appropriately take into account the inter-mode couplings.
Molecular vibrationInter-mode couplingAnharmonic vibrational structure theoryQuantum Monte CarloSELF-CONSISTENT-FIELDPERTURBATION-THEORYMONTE-CARLOENERGIESSPECTRAWATER
NSTL
Elsevier
