TY - JOUR
T1 - Ab initio potential energy curve for CH bond dissociation in methane
AU - Duchovic, Ronald J.
AU - Hase, William L.
AU - Bernhard Schlegel, H.
AU - Frisch, Michael J.
AU - Raghavachari, Krishnan
N1 - Funding Information:
ScienceF oundationa nd the PetroleumR esearch Foundationf or their support of this research. We also thank the WayneS tateU niversityC omputingC enter for providmgt he facditiesw hich wcrc used to carry out our calculations.
PY - 1982/6/11
Y1 - 1982/6/11
N2 - Ab initio calculations on CH4 → CH3 + H were performed at the MP4/6-31G** level including all single, double triple and quadruple excitations. Although triple excitations have little effect on the dissociation energy, they are very important in the 2-3 Å range. The potential curve appears to rise more sharply than a Morse curve in this region. Correlation effects are not important for the HCH angle optimization.
AB - Ab initio calculations on CH4 → CH3 + H were performed at the MP4/6-31G** level including all single, double triple and quadruple excitations. Although triple excitations have little effect on the dissociation energy, they are very important in the 2-3 Å range. The potential curve appears to rise more sharply than a Morse curve in this region. Correlation effects are not important for the HCH angle optimization.
UR - http://www.scopus.com/inward/record.url?scp=0037884184&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(82)83386-1
DO - 10.1016/0009-2614(82)83386-1
M3 - Article
AN - SCOPUS:0037884184
VL - 89
SP - 120
EP - 125
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 2
ER -