ISSN:
0192-8651
Schlagwort(e):
force constant
;
electric field Hellman-Feynman theorem
;
diatomic molecules
;
bond length
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
The change in the electric field at a nucleus in a molecule due to bond stretch is related to the force constant of the stretched bond. The validity of this relationship using approximate wave functions at the SCF and MP2 levels of theory is tested for the diatomic molecules H2, HF, CO, and N2. The effect of basis set variation on H2 is also investigated. © 1997 John Wiley & Sons, Inc. J Comput Chem 18: 1664-1667, 1997
Zusätzliches Material:
2 Tab.
Materialart:
Digitale Medien
