Abstract
We investigated fluoromethane compounds (CF4, CF3, CHF3, CH2F2, and CH3F) to examine their electronic properties and primary dissociation channels by using computational chemistry. For the electron attachment process, it was very important to represent the observed negative mass spectrum as a function of electron energy that calculation by the MP2 method for the negative ion and subsequent calculation by the EOMCCSD method were used to more accurately estimate the ground and the first excited states of the negative ion. In the evaluation of dissociation channels through the excitation process, the structure change of the excited fragment (from pyramidal to planar) was taken into account. Evaluation of Jahn–Teller distortion for the highly symmetrical CHF3 and CH3F was also very important to estimate the fragmentation process through the excitation. The calculated results after these treatments gave satisfactory representation of the experimental values. Moreover some predictions of experimentally unknown values are proposed.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
