THE POSSIBLE INTERSTELLAR ANION CH2CN–: SPECTROSCOPIC CONSTANTS, VIBRATIONAL FREQUENCIES, AND OTHER CONSIDERATIONS
نویسندگان
چکیده
منابع مشابه
Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion.
The use of accurate quartic force fields together with vibrational configuration interaction recently predicted gas phase fundamental vibrational frequencies of the trans-HOCO radical to within 4 cm(-1) of experimental results for the two highest frequency modes. Utilizing the same approach, we are providing a full list of fundamental vibrational frequencies and spectroscopic constants for the ...
متن کاملHighly accurate quartic force fields, vibrational frequencies, and spectroscopic constants for cyclic and linear C3H3(+).
High levels of theory have been used to compute quartic force fields (QFFs) for the cyclic and linear forms of the C(3)H(3)(+) molecular cation, referred to as c-C(3)H(3)(+) and l-C(3)H(3)(+). Specifically, the singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, CCSD(T), has been used in conjunction with extrapolation to the one-pa...
متن کاملProtonated nitrous oxide, NNOH+: fundamental vibrational frequencies and spectroscopic constants from quartic force fields.
The interstellar presence of protonated nitrous oxide has been suspected for some time. Using established high-accuracy quantum chemical techniques, spectroscopic constants and fundamental vibrational frequencies are provided for the lower energy O-protonated isomer of this cation and its deuterated isotopologue. The vibrationally-averaged B0 and C0 rotational constants are within 6 MHz of thei...
متن کاملQuartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+.
Only one fundamental vibrational frequency of protonated carbon dioxide (HOCO(+)) has been experimentally observed in the gas phase: the ν(1) O-H stretch. Utilizing quartic force fields defined from CCSD(T)/aug-cc-pVXZ (X = T,Q,5) complete basis set limit extrapolated energies modified to include corrections for core correlation and scalar relativistic effects coupled to vibrational perturbatio...
متن کاملQuartic force field-derived vibrational frequencies and spectroscopic constants for the isomeric pair SNO and OSN and isotopologues.
The SNO and OSN radical isomers are likely to be of significance in atmospheric and astrochemistry, but very little is known about their gas phase spectroscopic properties. State-of-the-art ab initio composite quartic force fields are employed to analyze the rovibrational features for both systems. Comparison to condensed-phase experimental data for SNO has shown that the 1566.4 cm(-1) ν1 N-O s...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Astrophysical Journal
سال: 2012
ISSN: 0004-637X,1538-4357
DOI: 10.1088/0004-637x/762/2/121