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|Title: ||Accurate abinitio quartic force-fields for the ions hco+ and hoc+|
|Authors: ||MARTIN, Jan|
|Issue Date: ||1993|
|Publisher: ||AMER INST PHYSICS|
|Citation: ||JOURNAL OF CHEMICAL PHYSICS, 99(1). p. 286-292|
|Abstract: ||The quartic force fields of HCO+ and HOC+ have been computed using augmented coupled cluster methods and basis sets of spdf and spdfg quality. Calculations on HCN, CO, and N2 have been performed to assist in calibrating the computed results. Going from an spdf to an spdfg basis shortens triple bonds by about 0.004 angstrom, and increases the corresponding harmonic frequency by 10-20 cm-1, leaving bond distances about 0.003 angstrom too long and triple bond stretching frequencies about 5 cm-1 too low. Accurate estimates for the bond distances, fundamental frequencies, and thermochemical quantities are given. HOC+ lies 37.8 +/- 0.5 kcal/mol (0 K) above HCO+; the classical barrier height for proton exchange is 76.7 +/- 1.0 kcal/mol.|
|Notes: ||NASA,AMES RES CTR,RTC-230-3,MOFFETT FIELD,CA 94035. LIMBURGS UNIV CENTRUM,DEPT SBM,B-3590 DIEPENBEEK,BELGIUM. UNIV ANTWERP UIA,DEPT CHEM,B-2610 WILRIJK,BELGIUM.MARTIN, JML, SAN DIEGO SUPERCOMP CTR,POB 85608,SAN DIEGO,CA 92186.|
|ISI #: ||A1993LJ30800031|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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