Vibrational Frequencies and Normal Coordinates: Their Relationship to Force Constants and Inertial Coefficients
نویسندگان
چکیده
منابع مشابه
Highly 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 کاملthe relationship between learners critical thinking ability and their performance in the reading sections of the tofel and ielts test
the study reflected in this thesis aims at finding out relationships between critical thinking (ct), and the reading sections of tofel and ielts tests. the study tries to find any relationships between the ct ability of students and their performance on reading tests of tofel and academic ielts. however, no research has ever been conducted to investigate the relationship between ct and the read...
15 صفحه اولDFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals
Enaminones are those structures made up three various functional groups including carbonyl, alkeneand amine groups which arelocated along with each other in a conjugate fashion. These compoundsare of much attention due to special characteristics and numerous applications. In the paper, sixvarious enaminone structures were theoretically optimized and after concluding, were compared withequivalen...
متن کاملevolutionary origin and phylogenetic relationships among fusarium oxysporum f. sp. melonis isolates in iran and their relationship with nonpathogenic isolates
پژمردگی فوزاریومی خربزه و طالبی با عامل fusarium oxysporum f. sp. melonis از بیماری های مهم قارچی در مناطق رشد این گیاهان می باشد. جدایه های f. oxysporum از گیاهان و خاک ریزوسفر متعلق به پنج استان مهم تولیدکننده ی خربزه و طالبی جداسازی شد و بر پایه ی بیماری زایی در ارقام افتراقی، گروه های سازگاری رویشی (vegetative compatibility groups)، توالی سنجی ناحیه ی جداکننده ی بین ژنی دی اِن اِی ریبوزومی (n...
15 صفحه اولذخیره 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: Bulletin of the Chemical Society of Japan
سال: 1966
ISSN: 0009-2673,1348-0634
DOI: 10.1246/bcsj.39.1410