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Full-Text Articles in Physics
An Experimental And Theoretical Study Of Ã2A"Π–X~2A' Band System Of The Jet-Cooled Hbbr/Dbbr Free Radical, Mohammed Gharaibeh, Dennis J. Clouthier, Riccardo Tarroni
An Experimental And Theoretical Study Of Ã2A"Π–X~2A' Band System Of The Jet-Cooled Hbbr/Dbbr Free Radical, Mohammed Gharaibeh, Dennis J. Clouthier, Riccardo Tarroni
Chemistry Faculty Publications
The electronic spectra of the HBBr and DBBr free radicals have been studied in depth. These species were prepared in a pulsed electric discharge jet using a precursor mixture of BBr3 vapor and H2 or D2 in high pressure argon. Transitions to the electronic excited state of the jet-cooled radicals were probed with laser-induced fluorescence and the ground state energy levels were measured from the single vibronic level emission spectra. HBBr has an extensive band system in the red which involves a linear-bent transition between the two Renner-Teller components of what would be a 2Π state …
Sign Learning Kink-Based (Silk) Quantum Monte Carlo For Molecular Systems, Xiaoyao Ma, Randall W. Hall, Frank Loffler, Karol Kowalski, Kiran Bhaskaran-Nair, Mark Jarrell, Juana Moreno
Sign Learning Kink-Based (Silk) Quantum Monte Carlo For Molecular Systems, Xiaoyao Ma, Randall W. Hall, Frank Loffler, Karol Kowalski, Kiran Bhaskaran-Nair, Mark Jarrell, Juana Moreno
Collected Faculty and Staff Scholarship
The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initioground state energies for multiple geometries of the H2O, N2, and F2 molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of …
Note: Improved Line Strengths Of Rovibrational And Rotational Transitions Within The X3Σ⁻ Ground State Of Nh, James S.A. Brooke, Peter F. Bernath, Colin M. Western
Note: Improved Line Strengths Of Rovibrational And Rotational Transitions Within The X3Σ⁻ Ground State Of Nh, James S.A. Brooke, Peter F. Bernath, Colin M. Western
Chemistry & Biochemistry Faculty Publications
Recently, a line list including positions and transition strengths was published for the NH X3Σ− rovibrational and rotational transitions. The calculation of the transition strengths requires a conversion of transition matrix elements from Hund’s case (b) to (a). The method of this conversion has recently been improved during other work on the OH X2Π rovibrational transitions, by removing an approximation that was present previously. The adjusted method has been applied to the NH line list, resulting in more accurate transition strengths. An updated line list is presented that contains all possible transitions with v′ and …
Preliminary Rovibrational Analysis Of The Nν6+Ν1−Nν6 Vibration In Hcn⋅⋅⋅Hf, E. Kyrö, K. Mcmillan, M. Eliades, D. Danzeiser, P. Shoja-Chaghervand, Shannon Lieb, J. W. Bevan
Preliminary Rovibrational Analysis Of The Nν6+Ν1−Nν6 Vibration In Hcn⋅⋅⋅Hf, E. Kyrö, K. Mcmillan, M. Eliades, D. Danzeiser, P. Shoja-Chaghervand, Shannon Lieb, J. W. Bevan
Scholarship and Professional Work - LAS
A preliminary rotation‐vibration analysis of the n=0 and n=1 subbands associated with the nν6+ν1−nν6 hydrogen‐bonded vibration in HCN⋅⋅⋅HF has been completed. The following excited staterotational constantsB′ and band origin frequencies ν0 have been determined for the complex. The results are consistent with a rotation‐vibration interaction constant α1=−68.3±1 MHz which correlates with an excited stater(N⋅⋅⋅F) internuclear distance of 2.762 Å, a decrease of 0.034 Å relative to the ground state.Excited state lifetimes associated with assigned transitions are demonstrated to be …