Quantum Dynamics Study of H2/D2 Exchanges and Atomic Motions Due to Momentum Exchanges for Deuterated Variants of Isoelectronic Molecules Containing CH5+, NH4+, BH4-, NH3, and CH4

Abstract

Quantum dynamics deals with the motions, and energy and momentum exchanges of systems whose behavior is governed by the laws of classical quantum mechanics. Through replacing deuterium atoms instead of hydrogen atoms based on quantum computing and quantum molecular behavior measurement of several isoelectronic molecules containing CH5+, NH4, BH4-, NH3, and CH4, we reached to novel parameters and extended knowledge of the wave function and Eigen values of these type systems. By this work Several of AH(x)D(y-x)(0,+/-) (A = N, C, and B and x = 0 to y) structures such as BHxD4-x- (x = 0-4), CHxD5-x+ (x = 0-5), and NHxD4-x (+) (x = 0-4), as well as BHxD5-x (x = 0-5), CH4D4-x (x = 0-4), and NHxD5-x (2+) (x = 0-5) were calculated using the self-consistent field (SCF), configuration interaction including single and double excitations, CASSCF(8,9) methods with aug-cc-pVDZ, aug-ccpVTZ and aug-cc-pVQZ basis sets. Protonated and deuterated variants of AH(x)D(y-x)(0,+/-) structures exhibits somewhat unusual vibrational and rotational behavior. In several structures, comparison between CHxD5-x+ (x = 0, 5) and BHxD5-x (x = 0, 5), exhibits nearly planar mono-borne like {(BH3) and H-2}, or {(BD3) and D-2}, that are essentially equal in energy and allows virtually free rotation of the H-2 or D-2 moiety. In the structure of CH5+ the five hydrogen are bonded to the carbon atom by sharing the eight valence electrons. In addition CASSCF (8, 9) calculations with the correlation consistent polarized valence double and triple zeta basis sets have been accomplished for estimating the vibrational data and zero-point energies of those ions. The present results indicates the normal modes agree with qualitative of several of AH(x)D(y-x)(0,+/-) structures. By this work the effects of D2 instead of H2 has been widely discussed in whole of molecular systems in view point of Quantum dynamics and momentum.