Table A.4.
Computed excitation energies in cm−1 for the 45 lowest states in Si IV, as a function of the increasing active set of orbitals, accounting for CV correlation, where n indicates the maximum principle quantum number of the orbitals included in the active set, as well as CC correlation.
CV | ||||||||
---|---|---|---|---|---|---|---|---|
Level | n = 10 | n = 11 | n = 12 | CC | Eobs(a) | Etheor(b) | ΔECC | ΔEtheor(b) |
3s 2S1/2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3p 2P![]() |
71 407 | 71 353 | 71 351 | 71 211 | 71 288 | 71 159 | 77 | 128 |
3p 2P![]() |
71 870 | 71 813 | 71 812 | 71 667 | 71 749 | 71 667 | 82 | 81 |
3d 2D5/2 | 160 585 | 161 039 | 161 209 | 160 208 | 160 374 | 160 287 | 166 | 87 |
3d 2D3/2 | 160 587 | 161 041 | 161 210 | 160 210 | 160 376 | 160 281 | 166 | 94 |
4s 2S1/2 | 194 179 | 194 571 | 194 709 | 193 778 | 193 979 | 193 787 | 201 | 192 |
4p 2P![]() |
218 498 | 218 859 | 218 986 | 218 048 | 218 267 | 218 051 | 219 | 216 |
4p 2P![]() |
218 661 | 219 020 | 219 147 | 218 208 | 218 429 | 218 234 | 221 | 194 |
4d 2D5/2 | 250 200 | 250 743 | 250 933 | 249 767 | 250 008 | 249 827 | 241 | 181 |
4d 2D3/2 | 250 200 | 250 743 | 250 933 | 249 768 | 250 008 | 249 821 | 240 | 187 |
4f 2F![]() |
254 313 | 254 927 | 255 134 | 253 847 | 254 127 | 253 876 | 280 | 251 |
4f 2F![]() |
254 315 | 254 929 | 255 136 | 253 848 | 254 129 | 253 880 | 281 | 249 |
5s 2S1/2 | 265 617 | 266 135 | 266 312 | 265 166 | 265 418 | 265 216 | 252 | 202 |
5p 2P![]() |
276 718 | 277 218 | 277 387 | 276 244 | 276 504 | 276 281 | 260 | 223 |
5p 2P![]() |
276 794 | 277 293 | 277 462 | 276 319 | 276 579 | 276 365 | 260 | 214 |
5d 2D5/2 | 291 680 | 292 265 | 292 464 | 291 232 | 291 498 | 291 292 | 266 | 206 |
5d 2D3/2 | 291 680 | 292 265 | 292 464 | 291 232 | 291 498 | 291 290 | 266 | 208 |
5f 2F![]() |
293 898 | 294 519 | 294 727 | 293 431 | 293 719 | 293 475 | 288 | 244 |
5f 2F![]() |
293 899 | 294 520 | 294 728 | 293 432 | 293 719 | 293 477 | 287 | 242 |
5g 2G7/2 | 294 007 | 294 638 | 294 847 | 293 549 | 293 838 | 289 | ||
5g 2G9/2 | 294 008 | 294 638 | 294 848 | 293 550 | 293 838 | 288 | ||
6s 2S1/2 | 299 865 | 300 436 | 300 628 | 299 406 | 299 677 | 299 451 | 271 | 226 |
6p 2P![]() |
305 839 | 306 398 | 306 585 | 305 365 | 305 641 | 305 405 | 276 | 236 |
6p 2P![]() |
305 881 | 306 439 | 306 626 | 305 406 | 305 682 | 305 450 | 276 | 232 |
6d 2D3/2 | 314 092 | 314 698 | 314 901 | 313 638 | 313 915 | 313 688 | 277 | 227 |
6d 2D5/2 | 314 092 | 314 698 | 314 901 | 313 638 | 313 915 | 313 690 | 277 | 225 |
6f 2F![]() |
315 404 | 316 031 | 316 239 | 314 939 | 315 230 | 314 983 | 291 | 248 |
6f 2F![]() |
315 404 | 316 031 | 316 240 | 314 940 | 315 230 | 314 983 | 290 | 247 |
6g 2G7/2 | 315 475 | 316 106 | 316 315 | 315 016 | 315 305 | 289 | ||
6g 2G9/2 | 315 475 | 316 106 | 316 316 | 315 016 | 315 305 | 289 | ||
6h 2H![]() |
315 482 | 316 118 | 316 327 | 315 023 | 315 317 | 294 | ||
6h 2H![]() |
315 482 | 316 118 | 316 328 | 315 023 | 315 317 | 294 | ||
7s 2S1/2 | 318 924 | 319 520 | 319 719 | 318 463 | 318 743 | 318 505 | 280 | 238 |
7p 2P![]() |
322 500 | 323 089 | 323 285 | 322 029 | 322 313 | 322 069 | 284 | 244 |
7p 2P![]() |
322 525 | 323 114 | 323 309 | 322 054 | 322 338 | 322 097 | 284 | 241 |
7d 2D3/2 | 327 536 | 328 153 | 328 358 | 327 080 | 327 362 | 327 125 | 282 | 237 |
7d 2D5/2 | 327 536 | 328 153 | 328 358 | 327 080 | 327 362 | 327 125 | 282 | 237 |
7f 2F![]() |
328 370 | 329 001 | 329 210 | 327 908 | 328 200 | 327 950 | 292 | 251 |
7f 2F![]() |
328 371 | 329 001 | 329 210 | 327 908 | 328 200 | 327 950 | 292 | 250 |
7g 2G7/2 | 328 418 | 329 050 | 329 260 | 327 959 | 328 250 | 291 | ||
7g 2G9/2 | 328 419 | 329 051 | 329 260 | 327 959 | 328 250 | 291 | ||
7h 2H![]() |
328 423 | 329 059 | 329 269 | 327 963 | 328 257 | 294 | ||
7h 2H![]() |
328 423 | 329 059 | 329 269 | 327 964 | 328 257 | 293 | ||
7i 2I11/2 | 328 424 | 329 060 | 329 270 | 327 965 | 328 261 | 296 | ||
7i 2I13/2 | 328 425 | 329 061 | 329 270 | 327 965 | 328 261 | 296 |
Notes. Observed and computed excitation energies for the Si IV from the NIST-database () and the other theoretical study (
) are also given. In the last two columns, the difference ΔE between observed and computed energies is compared for the present and previous studies.
References.
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