화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.110, No.16, 5464-5467, 2006
Ab initio calculation of the low-lying vibrational states of C2H2(A) in full dimensionality
We report full-dimensional calculations of vibrational energies of trans-C2H2((A) over tilde) using the code MULTIMODE and with a full-dimensional potential energy surface obtained by fitting singles and doubles coupled-cluster equations-of-motion (EOM-CCSD) energies using a [3s 2p 1d] atomic natural orbital basis. The EOM-CCSD calculations were done with the code "ACES II". We compare the properties of the potential surface to previous calculations at the trans minimum and also compare the vibrational energies to experimental ones.