1s2p RIXS Calculations for 3d Transition Metal Ions in Octahedral Symmetry

<div>Multielectronic term scheme for 3d<sup>9</sup> Cu<sup>2+</sup> comparing the 1s2p RIXS and direct 2p XAS pathways. Where SOC <svg height="13.9678pt" id="M338" style="vertical-align:-4.67947pt" version="1.1" viewbox="-0.0498162 -9.28833 99.7476 13.9678" width="99.7476pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M300 -147C201 -63 143 98 143 270S200 602 300 686L282 710C136 610 70 450 70 271V270C70 89 136 -72 282 -170L300 -147Z" id="g113-41"></path></g><g transform="matrix(.013,0,0,-0.013,4.498,0)"><path d="M397 143C384 252 309 299 234 299C151 299 67 242 67 142C67 29 167 -15 264 -15C419 -15 547 68 547 204C547 336 385 381 385 491C385 582 483 644 560 644C613 644 668 624 668 563C668 499 620 463 559 456V435C627 435 701 491 701 564C701 648 628 680 561 680C454 680 308 615 308 472C308 340 465 297 465 191C465 75 365 15 272 15C192 15 129 67 129 137C129 212 192 256 241 256C296 256 345 244 377 139L397 143Z" id="g198-20"></path></g><g transform="matrix(.013,0,0,-0.013,17.789,0)"><path d="M535 323V373H52V323H535ZM535 138V188H52V138H535Z" id="g117-34"></path></g><g transform="matrix(.013,0,0,-0.013,29.052,0)"><path d="M384 0V27C293 34 287 42 287 114V635C232 613 172 594 109 583V559L157 557C201 555 205 550 205 499V114C205 42 199 34 109 27V0H384Z" id="g113-50"></path></g><g transform="matrix(.013,0,0,-0.013,35.292,0)"><path d="M368 703H309L44 -163H104L368 703Z" id="g113-48"></path></g><g transform="matrix(.013,0,0,-0.013,40.653,0)"><path d="M412 140C382 77 369 73 315 73H129L270 222C362 320 402 379 402 466C402 571 322 635 234 635C177 635 130 609 99 576L42 495L64 475C90 514 133 568 201 568C274 568 318 519 318 435C318 349 255 267 193 193C144 135 87 78 32 23V0H405C417 45 427 89 440 131L412 140Z" id="g113-51"></path></g><g transform="matrix(.013,0,0,-0.013,46.893,0)"><path d="M275 270C275 450 212 609 64 710L45 686C145 604 203 442 203 270S147 -63 45 -147L64 -170C213 -68 275 89 275 270Z" id="g113-42"></path></g><g transform="matrix(.013,0,0,-0.013,55.023,0)"><path d="M901 255C861 290 790 361 716 442L694 427L796 280H69V230H796L694 83L716 68C790 149 861 220 901 255Z" id="g117-148"></path></g><g transform="matrix(.013,0,0,-0.013,71.057,0)"><path d="M573 255C573 407 448 530 294 530S15 407 15 255S140 -20 294 -20S573 103 573 255ZM521 255C521 201 503 151 472 111L331 254L472 398C503 359 521 309 521 255ZM436 436L294 291L152 436C191 467 241 486 294 486S397 467 436 436ZM257 254L116 111C85 151 67 201 67 255S85 359 116 398L257 254ZM435 74C396 43 347 24 294 24S192 43 153 74L294 217L435 74Z" id="g117-70"></path></g><g transform="matrix(.013,0,0,-0.013,78.688,0)"><path d="M517 162C503 123 484 88 467 68C445 42 417 34 341 34C291 34 256 34 237 47C219 59 213 81 213 128V317H308C395 317 402 311 415 240H444V431H415C403 364 398 356 307 356H213V584C213 613 215 616 246 616H322C394 616 421 609 435 587C448 566 458 544 467 502L496 506C493 557 488 625 488 650H42V622C120 616 128 612 128 523V125C128 43 120 35 29 28V0H511C520 31 540 125 546 158L517 162Z" id="g121-67"></path></g><g transform="matrix(.0091,0,0,-0.0091,86.072,3.132)"><path d="M389 0V32C297 38 291 46 291 118V635C234 613 175 595 109 583V556L161 554C203 552 207 547 207 497V118C207 46 201 38 110 32V0H389Z" id="g50-50"></path></g><g transform="matrix(.0091,0,0,-0.0091,90.503,3.132)"><path d="M381 704H317L48 -163H112L381 704Z" id="g50-48"></path></g><g transform="matrix(.0091,0,0,-0.0091,94.411,3.132)"><path d="M414 144C384 79 371 75 317 75H135L276 221C367 316 408 376 408 465C408 570 327 635 237 635C179 635 131 609 100 575L42 494L67 471C94 510 138 565 205 565C277 565 321 517 321 435C321 348 258 270 195 195C146 137 88 81 33 26V0H411C423 44 433 88 446 135L414 144Z" id="g50-51"></path></g></svg> is included, the spin multiplicity is omitted.</div>

Journal of Spectroscopy

fig6

Figure 6

Figure 6: 1s2p RIXS Calculations for 3d Transition Metal Ions in Octahedral Symmetry 