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Ab initio calculation of the potential energy surface of the system N2Li+

โœ Scribed by Volker Staemmler

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
865 KB
Volume
7
Category
Article
ISSN
0301-0104

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๐Ÿ“œ SIMILAR VOLUMES

An ab initio molecular orbital study of
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The NeH potentiaI energy surface has been examined by ab initio molncuiar orbital theory usin8 the 6-3 lG\*\* basis set with correlation enem ev&ated by MQIIer-Plesset perturbation theory to fourth order. The AE for N2H + N2 + H is -14.4 kcal mol-' and the barrier to dissociation is 10.5 kcal mol-r

Ab initio potential energy surface and v
Ab initio potential energy surface and vibrational frequencies of N2O
โœ Adrian T. Wong; George B. Bacskay ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 578 KB

Ab initio potential energy surfaces for N\*O, calculated with the CCSD (T) method using [4s, 3p, 2p, 1 f] and [ Ss, 4p, 2d, If] AN0 basis sets are reported. The predicted equilibrium geometry, force constants and harmonic frequencies are in gaod agreement with experiment. The calculated band origina