Intermolecular potential functions from spectroscopic properties of weakly bound complexes

Technical Report · Wed Jan 01 04:00:00 EST 1992

DOI:https://doi.org/10.2172/7305438· OSTI ID:7305438

Muenter, J S

Goal is to consolidate the information from high resolution spectroscopy of weakly bound cluster molecules through a theoretical model of intermolecular potential energy surfaces. The ability to construct analytic intermolecular potential functions that accurately predict the interaction energy between small molecules will have a major impact in chemistry, biochemistry, and biology. This document presents the evolution and capabilities of a potential function model developed here, and then describes plans for future developments and applications. This potential energy surface (PES) model was first used on (HCCH){sub 2}, (CO{sub 2}){sub 2}, HCCH - CO{sub 2}; it had to be modified to work with HX dimers and CO{sub 2}-HX complexes. Potential functions have been calculated for 15 different molecular complexes containing 7 different monomer molecules. Current questions, logical extensions and new applications of the model are discussed. The questions are those raised by changing the repulsion and dispersion terms. A major extension of the PES model will be the inclusion of induction effects. Projects in progress include PES calculations on (HCCH){sub 3}, CO{sub 2} containing complexes, (HX){sub 2}, HX - CO{sub 2}, CO{sub 2} - CO, (CO{sub 2}){sub 3}, and (OCS){sub 2}. The first PES calculation for a nonlinear molecule will be for water and ammonia complexes. Possible long-term applications for biological molecules are discussed. Differences between computer programs used for molecular mechanics and dynamics in biological systems are discussed, as is the problem of errors. 12 figs, 74 refs. (DLC)

• Research Organization: Rochester Univ., NY (United States). Dept. of Chemistry
• Sponsoring Organization: DOE; USDOE, Washington, DC (United States)
• DOE Contract Number: FG02-87ER60514
• OSTI ID: 7305438
• Report Number(s): DOE/ER/60514-6; ON: DE92018643
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
664100 -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ACETYLENE
ALKYNES
BROMINE COMPOUNDS
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON OXIDES
CARBON OXYSULFIDE
CHALCOGENIDES
CHLORINE COMPOUNDS
COMPLEXES
DOCUMENT TYPES
FLUORINE COMPOUNDS
HALOGEN COMPOUNDS
HYDROBROMIC ACID
HYDROCARBONS
HYDROCHLORIC ACID
HYDROFLUORIC ACID
HYDROGEN COMPOUNDS
INORGANIC ACIDS
INTERMOLECULAR FORCES
MOLECULES
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
POTENTIALS
PROGRESS REPORT
RESEARCH PROGRAMS
SPECTROSCOPY
SULFUR COMPOUNDS
VAN DER WAALS FORCES
WATER