Home » Ask & Discuss » Chemistry. » Physical Chemistry « Back to Discussion

Physical Chemistry

New kid on the Block

Joined:	31 Jan 2012
Post:	1

31 Jan 2012 19:12:27 IST

0 People liked this

120

WAVE MODEL OF ORBITALS

Chemistry

how are orbitals defined in terms of wave function?

Share this article on:

Comments (1)

Sagar Saxena

Forum Expert

Joined: 8 Oct 2008

Posts: 7221

10 May 2012 16:26:23 IST

Like 0 people liked this

A method of expansion of molecular orbital wave functions into valence bond (vb) functions is extended to molecular fragments. The wave function is projected onto a basis of mixed determinants, involving molecular orbitals as well as fragment atomic orbitals, and is further expressed as a linear combination of vb functions, characteristic of structural formulas of the fragment but whose remaining bonds are frozen. Structural weights for the fragment are deduced from this expression. Delocalized molecular orbitals are used as a startpoint, as they are after an ordinary SCF calculation. Wave functions of medium-sized molecules may be analyzed with reasonable storage requirements in a computer.

Quick Reply

Reply

	Some HTML allowed.
	Keep your comments above the belt or risk having them deleted.
	Signup for a avatar to have your pictures show up by your comment
	If Members see a thread that violates the Posting Rules, bring it to the attention of the Moderator Team