Introduction to Computational Chemistry

Jensen, F. (1999). Introduction to Computational Chemistry. John Wiley.

Type

Book

Intellectual base

Textbook

Year

1999

Link

no authoritative link yet

Cited by

2 citations across 2 artifacts.

Domain-specific

• Transition state
  • … constitutive identity and a convenient observable transfers from An SN2 substitution passes through a geometry with partial bonds to incoming and leaving groups at the saddle point. to Computational chemistry verifies one imaginary frequency and connects the saddle to intended minima before assigning a mechanism..
• Zero differential overlap
  • Zero differential overlap trades ab initio integral fidelity for a tractable parameterized electronic-structure model.

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