Publications

Moritz Schneider, and Guntram Rauhut. VSCF/VCI theory based on the Podolsky Hamiltonian. J. Chem. Phys., (160)21:214118, June 2024. [PUMA: chemie myown rauhut stuttgart theochem] URL

Subhasish Das, and Guntram Rauhut. Rovibrational calculations without model Hamiltonians: The infrared and microwave spectra of thiopropynal. Int. J. Quant. Chem., (124)9:e27378, 2024. [PUMA: chemie myown rauhut stuttgart theochem theochemsend:unibiblio] URL

Bifeng Zhu, Minghao Wang, Junjie Jiang, Ningjing Jiang, Jingling Hong, Guntram Rauhut, Guanjun Wang, Weixing Li, and Xiaoqing Zeng. Spectroscopic Identification and Photochemistry of Astrochemically Relevant Phosphorus-bearing Molecules O, C, N, P and 2O, C, N, P. Astrophys. J., (964)2:182, 2024. [PUMA: chemie myown rauhut stuttgart theochem] URL

Benjamin Schröder, and Guntram Rauhut. From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra. J. Phys. Chem. Lett., (15)11:3159-3169, 2024. [PUMA: chemie myown rauhut stuttgart theochem theochemsend:unibiblio] URL

Aaron I. Strom, Ibrahim Muddasser, Guntram Rauhut, and David T. Anderson. Diborane anharmonic vibrational frequencies and Intensities: Experiment and theory. J. Mol. Spectrosc., (400):111887, 2024. [PUMA: chemie myown rauhut stuttgart theochem theochemsend:unibiblio] URL

X Jiang, L N Wang, G Rauhut, X L Li, J L Hong, M F Zhou, and X Q Zeng. Spectroscopic characterization and photochemistry of HC3N- and CH3C3N-: implications for ion chemistry in Titan's atmosphere. Mon. Not. R. Astron. Soc., (527)3:8996-9003, December 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL

Xin Shao, Zhuang Wu, Lina Wang, Guntram Rauhut, and Xiaoqing Zeng. Identification and Photochemistry of the Mercaptomethyl Radical. J. Phys. Chem. Lett., (14)46:10450-10456, 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL

Bifeng Zhu, Yanlin Song, Jun Zhu, Guntram Rauhut, Junjie Jiang, and Xiaoqing Zeng. FP(mu-N)2S: A Sulfur-Pnictogen Four-Membered Ring with 6 pi Electrons. Chem. Eur. J., (29)45:e202300251, 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL

John De Vos, Benjamin Schröder, and Guntram Rauhut. Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue. Spectrochim. Acta A, (302):123083, 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL

Martin Tschöpe, and Guntram Rauhut. Spectroscopic Characterization of Diazophosphane - A Candidate for Astrophysical Observations. Astrophys. J., (949):1, The American Astronomical Society, 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL

Junjie Jiang, Bo Lu, Bifeng Zhu, Xiaolong Li, Guntram Rauhut, and Xiaoqing Zeng. Hydrogen-Bonded pi Complexes between Phosphaethyne and Hydrogen Chloride. J. Phys. Chem. Lett., (14):4327-4333, 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL

Martin Tschöpe, and Guntram Rauhut. A theoretical study of propynal under interstellar conditions and beyond, covering low-frequency infrared spectra, spectroscopic constants, and hot bands. Mon. Not. R. Astron. Soc., (520):3345-3354, 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL

Bo Lu, Lina Wang, Xin Jiang, Guntram Rauhut, and Xiaoqing Zeng. Spectroscopic Identification of Diphosphene HPPH and Isomeric Diphosphinyldene PPH2. Angew. Chem. Int. Ed., (62):e202217353, 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL

Moritz Schneider, and Guntram Rauhut. Quantum chemical rovibrational analysis of aminoborane and its isotopologues. J. Comput. Chem., (44)3:298-306, 2023. [PUMA: chemie myown rauhut stuttgart theochem] URL

Martin Tschöpe, and Guntram Rauhut. Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations. J. Chem. Phys., (157)23:234105, 2022. [PUMA: chemie myown rauhut stuttgart theochem] URL

Bo Lu, Xin Shao, Xin Jiang, Lina Wang, Junfei Xue, Guntram Rauhut, Gengwen Tan, Wei Fang, and Xiaoqing Zeng. Diazophosphane HPN2. J. Am. Chem. Soc., (144)48:21853-21857, 2022. [PUMA: chemie myown rauhut stuttgart theochem] URL

Dennis F. Dinu, Martin Tschöpe, Benjamin Schröder, Klaus R. Liedl, and Guntram Rauhut. Determination of spectroscopic constants from rovibrational configuration interaction calculations. J. Chem. Phys., (157)15:154107, 2022. [PUMA: chemie myown rauhut stuttgart theochem] URL

Bifeng Zhu, Junjie Jiang, Bo Lu, Xiaolong Li, Xin Jiang, Guntram Rauhut, and Xiaoqing Zeng. Phosphenic isocyanate (O2PNCO): gas-phase generation, characterization, and photodecomposition reactions. Chem. Commun., (58)76:10703-10706, The Royal Society of Chemistry, 2022. [PUMA: chemie myown rauhut stuttgart theochem] URL

B. Schröder, and G. Rauhut. Vibrational configuration interaction theory. In Joel M Bowman (Eds.), Vibrational Dynamics of Molecules, 1-40, World Scientific, Singapore, 2022. [PUMA: chemie myown rauhut stuttgart theochem] URL

Dariusz Kędziera, Guntram Rauhut, and Attila G. Császár. Structure, energetics, and spectroscopy of the chromophores of HHe+n, H2He+n, and He+n clusters and their deuterated isotopologues. Phys. Chem. Chem. Phys., (24)20:12176-12195, The Royal Society of Chemistry, 2022. [PUMA: chemie myown rauhut stuttgart theochem] URL