DIABATIC CASSCF ORBITALS AND WAVE-FUNCTIONS

被引：83

作者：

DOMCKE, W

WOYWOD, C

STENGLE, M

机构：

[1] Institute of Physical and Theoretical Chemistry, Technical University of Munich

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 226卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(94)00726-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

It is shown that diabatic CASSCF orbitals can conveniently be obtained via a block-diagonalization of the Fock matrix in a frozen-orbital representation. In a second step, diabatic N-electron wavefunctions are constructed by block-diagonalization of the Hamiltonian matrix in the representation of configuration-state functions. As a demonstration of the method, two-dimensional diabatic surfaces of the 1A2 and B-1(1) excited states of ozone are reported.

引用

收藏

页码：257 / 262

页数：6

相关论文

共 40 条

[1]

ANDERSSON K, UNPUB MOLCAS VERSION

[2] QUANTUM-MECHANICAL TREATMENT FOR CHARGE-TRANSFER PROCESSES IN ION MOLECULE COLLISIONS [J].

BAER, M .

ADVANCES IN CHEMICAL PHYSICS, 1992, 82 :187-241

[3] POTENTIAL-ENERGY SURFACES OF OZONE IN ITS GROUND-STATE AND IN THE LOWEST-LYING 8 EXCITED-STATES [J].

BANICHEVICH, A ;

PEYERIMHOFF, SD ;

GREIN, F .

CHEMICAL PHYSICS, 1993, 178 (1-3) :155-188

[4] DYNAMICS OF OZONE PHOTOABSORPTION - A THEORETICAL-STUDY OF THE CHAPPUIS BAND [J].

BANICHEVICH, A ;

PEYERIMHOFF, SD ;

BESWICK, JA ;

ATABEK, O .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09) :6580-6590

[5] THEORETICAL-STUDY OF THE GROUND AND EXCITED-STATES OF OZONE IN ITS SYMMETRICAL NUCLEAR ARRANGEMENT [J].

BANICHEVICH, A ;

PEYERIMHOFF, SD .

CHEMICAL PHYSICS, 1993, 174 (01) :93-109

[6]

Born M., 1956, DYNAMICAL THEORY CRY

[7] THE LOWEST EXCITED 1A2 AND 1B1 STATES OF OZONE - 2 CONICAL INTERSECTIONS AND THEIR IMPACT ON PHOTODISSOCIATION [J].

BRAUNSTEIN, M ;

HAY, PJ ;

MARTIN, RL ;

PACK, RT .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (11) :8239-8247

[8] SIMPLE THEORY OF DIFFUSE STRUCTURE IN CONTINUOUS ULTRAVIOLET-SPECTRA OF POLYATOMIC-MOLECULES .3. APPLICATION TO THE WULF-CHAPPUIS BAND SYSTEM OF OZONE [J].

BRAUNSTEIN, M ;

PACK, RT .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09) :6378-6388

[9] BLOCK DIAGONALIZATION OF HERMITIAN MATRICES [J].

CEDERBAUM, LS ;

SCHIRMER, J ;

MEYER, HD .

JOURNAL OF PHYSICS A-MATHEMATICAL AND GENERAL, 1989, 22 (13) :2427-2439

[10]

CEDERBAUM LS, 1981, INT J QUANTUM CHEM S, V15, P251

← 1 2 3 4 →