Structures and Transition States of Ge2CH2

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• 作者：Stefan Vogt-Geisse ; Alexander Yu. Sokolov ; Shane R. McNew ; Yukio Yamaguchi ; Henry F. Schaefer III
• 刊名：The Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：July 18, 2013
• 年：2013
• 卷：117
• 期：28
• 页码：5765-5774
• 全文大小：431K
• 年卷期：v.117,no.28(July 18, 2013)
• ISSN：1520-5215

文摘

In this study a systematic theoretical investigation of Ge₂CH₂ is carried out. The singlet potential energy surface (PES) was explored using state-of-the-art theoretical methods including self-consistent field (SCF), coupled cluster theory incorporating single and double excitation (CCSD), perturbative triple [CCSD(T)] and full triples [CCSDT] with perturbative quadruple (Q), together with a variety of correlation-consistent polarized valence basis sets cc-pVXZ (where X = D, T, and Q). A total of eleven stationary points have been located on the Ge₂CH₂ singlet ground state PES. Among them, seven structures are minima (1S鈥?b>7S), two are transition states (TS1 and TS2), and two are second-order saddle points (SSP1 and SSP2). The global minimum is predicted to be an exotic hydrogen-bridged structure 1S. The energy ordering of the seven minima (in kcal mol^鈥?) obtained from focal point analysis using the extrapolation to complete basis set (CBS) limit with zero point vibrational energy (ZPVE), core correlation, diagonal Born鈥揙ppenheimer (DBOC) and relativistic correction is 1S [0.0] < 2S [17.2] < 3S [18.3] < 4S [31.7] < 5S [39.9] < 6S [58.1] < 7S [82.1].