========================= README.TXT =============================== ARTICLE INFORMATION: E-JCPSA6-116-303204 22 January, Issue # 4 Journal: J. Chem. Phys. 116, XXXX (2002) Authors: Mirjam C. G. N. van Vroonhoven and Gerrit C. Groenenboom Title: Photodissociation of O_2 in the Herzberg continuum I: calculation of potential energy curves and properties DEPOSIT INFORMATION Description: Fortran 77 routines to evaluate the potential energy curves, reduced spin orbit matrix elements, and the non-adiabatic radial derivative coupling element. An example program with input and corresponding output is also provided. Total No. of Files: 9 Filenames: README.TXT + 8 files O2_V.f routines to evaluate the potential curves O2_V_data.h contains data statements to be included in O2_V.f O2_SO.f routines to evaluate the spin orbit matrix elements O2_SO_data.h contains data statements to be included in O2_SO.f O2_NA.f routines to evaluate the non-adiabatic coupling matrix element O2_NA_data.h contains data statements to be included in O2_SO.f test.f test program test.out output for test program Filetypes: all ASCII. Special Instructions: See Below Contact Information: Drs. M. C. G. N. van Vroonhoven Institute of Theoretical Chemistry Univ. of Nijmegen Toernooiveld 1 6525 ED Nijmegen, THE NETHERLANDS Phone: +31-243653033 Fax: +31-243653041 Email: mirjamv@theochem.kun.nl Special instructions: (1) Instructions for usage of the potential routines (2) Instructions for usage of the spin orbit coupling routines (3) Instructions for usage of the radial derivative coupling routines ====================================================== (1) Instructions for usage of the potential routines ====================================================== The file O2_V.f contains subroutine O2_V subroutine O2_VV subroutine f_long The calling sequence to evaluate one of the potentials is integer I real*8 R, E call O2_V (R, I, E) where R is the internuclear distance coordinate, I is the sequence number of the state (see below), and E is the resulting energy (R and I are input parameters, E is the output parameter). The sequence numbers of the states are defined in the table below, L, Lambda and S are the Hund's case (a) quantum numbers of the states: ------------------------------------------- I name L Lambda S ------------------------------------------- 1 1 1Pi_u 1 1 0 2 c 1Sigma_u_minus 1 0 0 3 A' 3Delta_u 2 2 1 4 1 3Pi_u 2 1 1 5 A 3Sigma_u_plus 0 0 1 6 2 3Sigma_u_plus 2 0 1 7 1 5Pi_u 1 1 2 8 1 5Sigma_u 1 0 2 ------------------------------------------- The routines O2_VV and f_long are called by the routine O2_V in the evaluation. To compile the routine O2_V, the file O2_V_data.inc is needed, since it contains data statements to be included in the routine O2_V. ============================================================== (2) Instructions for usage of the spin orbit coupling routines ============================================================== The file O2_SO.f contains program test (misschien weg -> apart testprogramma) subroutine O2_SO subroutine SO The calling sequence to evaluate the reduced matrix element < I || Hso (R) || J > is integer I, J real*8 R, E call O2_SO (R, I, J, E) where R is the internuclear distance, I is the sequence number of the bra state, J is the sequence number of the ket state, and E is the resulting reduced matrix element (Input parameters: R, I, and J; output parameter: E). The state sequence numbers are defined in the table above (see "(1) Instructions for usage of the potential routines"). This table defines only states with Lambda >= 0. From Eq. (10) of our paper can be derived that < (L) -Lambda S || Hso || (L') -Lambda' S' > = (-1)^(L + L' + 1) < (L) Lambda S || Hso || (L') Lambda' S' > which defines the reduced matrix elements for states with Lambda < 0. The routine O2_SO includes (at compile time) data statements from the file O2_SO_data.inc. ===================================================================== (3) Instructions for usage of the radial derivative coupling routines ===================================================================== The file O2_NA.f contains program test (misschien weg -> apart testprogramma) subroutine O2_NA subroutine NA The calling sequence to evaluate the radial derivative coupling < I | d / d R | J > is integer I, J real*8 R, E call O2_NA (R, I, J, E) where R is the internuclear distance, I and J are the sequence number of the bra and ket states respectively, and E is the resulting non-adiabatic coupling matrix element (Input parameters: R, I, and J; output parameter: E). E will only be non-zero when I = 5 and J = 6, or when I = 6 and J = 5, since there is only a radial derivative coupling between A and 2 3Sigma_ungerade_plus, state numbers 5 and 6. The routine O2_NA includes datastatements from the file O2_NA_data.inc (only needed at compile time), and calls the routine NA for the actual calculation. ===================================================================== Nijmegen, July 1, 2001 =====================================================================