Abstract
Three dimensional ab initio potential energy surfaces (PESs) have been computed for the ground state and low-lying excited states of HCS+ molecular ion using the internally contracted multi-reference (single and double) configuration interaction and augmented correlation consistent polarized valence quadruple zeta (aug-cc-pVQZ) basis sets. Ground state global PES is analyzed as dissociation of molecular ion into H+CS+. The ground state PES (H+CS+) has been fitted by the inverse power series expansion function. The anisotropy of the surface has been analyzed in terms of the multipolar expansion coefficients for the rigid-rotor surface. The surface will be useful for detailed understanding of collision dynamics in terms of ro-vibrational cross sections and rate coefficients.
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.
