The INDO/2‐AHP (average hole potential) method for excited states: Comparison with the simple INDO/2‐HP (hole potential) method | Zendy

Banerjee Manas | Zendy; Bhattacharyya Sankar Prasad | Zendy

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The INDO/2‐AHP (average hole potential) method for excited states: Comparison with the simple INDO/2‐HP (hole potential) method

Author(s) -

Banerjee Manas,

Bhattacharyya Sankar Prasad

Publication year - 1985

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560280503

Subject(s) - excited state , simple (philosophy) , singlet state , inversion (geology) , chemistry , computational chemistry , molecular physics , atomic physics , physics , geology , paleontology , philosophy , epistemology , structural basin

The INDO/2 version of the average hole potential (AHP) model is analyzed. The model is applied to study the geometric features, molecular inversion barriers, singlet‐triplet splittings, etc., of a few small carbonyl molecules (H 2 CO, HFCO, F 2 CO) in the 1,3 n π* states with partial as well as complete optimization of all geometric parameters in the excited states. The results are compared with those obtained by a simple hole‐potential (HP) model.

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