화학공학소재연구정보센터
Chemical Physics Letters, Vol.624, 37-42, 2015
Large scale exact quantum dynamics calculations: Ten thousand quantum states of acetonitrile
'Exact' quantum dynamics (EQD) calculations of the vibrational spectrum of acetonitrile (CH3CN) are performed, using two different methods: 1) phase-space-truncated momentum-symmetrized Gaussian basis and (2) correlated truncated harmonic oscillator basis. In both cases, a simple classical phase space picture is used to optimize the selection of individual basis functions-leading to drastic reductions in basis size, in comparison with existing methods. Massive parallelization is also employed. Together, these tools-implemented into a single, easy-to-use computer code-enable a calculation of tens of thousands of vibrational states of CH3CN to an accuracy of 0.001-10cm(-1). (C) 2015 Elsevier B.V. All rights reserved.