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Clarification of the concept of avoided crossings in the NH-bond-rupture surfaces of excited ammonia

โœ Scribed by E.M. Evleth; J.T. Gleghorn; E. Kassab

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
556 KB
Volume
80
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

An espanded orbital and state symmetry analysis of the NH-bond-rupture surfaces of the ground and various excited states of ammonia charities the concept of avoided crossings in this system. The diagrammatic analysis is confirmed by small and large Rydberg-basis-set ab mitio CI calculations on this system. * ' B1 states are shown to the dlssoclatlon hmlt

๐Ÿ“œ SIMILAR VOLUMES

Some observations on the computed forms
Some observations on the computed forms of the bond rupture surfaces in H2, CH4 and C2H6
โœ E.M. Evleth; E. Kassab ๐Ÿ“‚ Article ๐Ÿ“… 1986 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 582 KB

The potential surfaces for bond ruptures in Ha, CH4, and C2He are examined in their reducedenergy forms. For CH bond rupture in methane, the 6-31G\*\* reduced energies found at the two-confguration SCF level are nearly identical to previously published higher-level treatments. It is shown that reduc